[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]-cyclopropylmethanone;4-[[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile;(2R,3S,5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine;(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(8-propan-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)oxan-3-amine;methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate

C114H154F10N16O14S3 — CID 158021343

IUPAC[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]-cyclopropylmethanone;4-[[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile;(2R,3S,5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine;(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(8-propan-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)oxan-3-amine;methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)S(=O)(=O)N1CCC2(CCN([C@H]3CO[C@H](c4cc(F)ccc4F)[C@@H](N)C3)C2)CC1.COC(=O)N1CCC2(CC1)CCN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2.N#Cc1ccc(S(=O)(=O)N2CCC3(CCN([C@H]4CO[C@H](c5cc(F)ccc5F)[C@@H](N)C4)C3)CC2)cc1.N[C@H]1C[C@@H](N2CCC3(CCN(C(=O)C4CC4)CC3)C2)CO[C@@H]1c1cc(F)ccc1F.N[C@H]1C[C@@H](N2CCC3(CCN(S(=O)(=O)C4CC4)CC3)C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C26H30F2N4O3S.C23H31F2N3O2.C22H31F2N3O3S.C22H33F2N3O3S.C21H29F2N3O3/c27-19-3-6-23(28)22(13-19)25-24(30)14-20(16-35-25)31-10-7-26(17-31)8-11-32(12-9-26)36(33,34)21-4-1-18(15-29)2-5-21;24-16-3-4-19(25)18(11-16)21-20(26)12-17(13-30-21)28-10-7-23(14-28)5-8-27(9-6-23)22(29)15-1-2-15;23-15-1-4-19(24)18(11-15)21-20(25)12-16(13-30-21)26-8-5-22(14-26)6-9-27(10-7-22)31(28,29)17-2-3-17;1-15(2)31(28,29)27-9-6-22(7-10-27)5-8-26(14-22)17-12-20(25)21(30-13-17)18-11-16(23)3-4-19(18)24;1-28-20(27)25-7-4-21(5-8-25)6-9-26(13-21)15-11-18(24)19(29-12-15)16-10-14(22)2-3-17(16)23/h1-6,13,20,24-25H,7-12,14,16-17,30H2;3-4,11,15,17,20-21H,1-2,5-10,12-14,26H2;1,4,11,16-17,20-21H,2-3,5-10,12-14,25H2;3-4,11,15,17,20-21H,5-10,12-14,25H2,1-2H3;2-3,10,15,18-19H,4-9,11-13,24H2,1H3/t20-,24+,25-;17-,20+,21-;16-,20+,21-;17-,20+,21-;15-,18+,19-/m11111/s1
InChIKeyFGCFLPVOFNZDNS-GZQYVPSNSA-N
MW2258.76 g/mol
LogP13.74
Rot. Bonds17

About [2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]-cyclopropylmethanone;4-[[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile;(2R,3S,5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine;(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(8-propan-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)oxan-3-amine;methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate

[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]-cyclopropylmethanone;4-[[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile;(2R,3S,5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine;(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(8-propan-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)oxan-3-amine;methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 158021343) has the molecular formula C114H154F10N16O14S3 and a molecular weight of 2258.76 g/mol. Its IUPAC name is [2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]-cyclopropylmethanone;4-[[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile;(2R,3S,5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine;(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(8-propan-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)oxan-3-amine;methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]-cyclopropylmethanone;4-[[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile;(2R,3S,5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine;(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(8-propan-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)oxan-3-amine;methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID158021343
Molecular FormulaC114H154F10N16O14S3
Molecular Weight2258.76 g/mol
Exact Mass2257.08
IUPAC Name[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]-cyclopropylmethanone;4-[[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile;(2R,3S,5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine;(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(8-propan-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)oxan-3-amine;methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)S(=O)(=O)N1CCC2(CCN([C@H]3CO[C@H](c4cc(F)ccc4F)[C@@H](N)C3)C2)CC1.COC(=O)N1CCC2(CC1)CCN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2.N#Cc1ccc(S(=O)(=O)N2CCC3(CCN([C@H]4CO[C@H](c5cc(F)ccc5F)[C@@H](N)C4)C3)CC2)cc1.N[C@H]1C[C@@H](N2CCC3(CCN(C(=O)C4CC4)CC3)C2)CO[C@@H]1c1cc(F)ccc1F.N[C@H]1C[C@@H](N2CCC3(CCN(S(=O)(=O)C4CC4)CC3)C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C26H30F2N4O3S.C23H31F2N3O2.C22H31F2N3O3S.C22H33F2N3O3S.C21H29F2N3O3/c27-19-3-6-23(28)22(13-19)25-24(30)14-20(16-35-25)31-10-7-26(17-31)8-11-32(12-9-26)36(33,34)21-4-1-18(15-29)2-5-21;24-16-3-4-19(25)18(11-16)21-20(26)12-17(13-30-21)28-10-7-23(14-28)5-8-27(9-6-23)22(29)15-1-2-15;23-15-1-4-19(24)18(11-15)21-20(25)12-16(13-30-21)26-8-5-22(14-26)6-9-27(10-7-22)31(28,29)17-2-3-17;1-15(2)31(28,29)27-9-6-22(7-10-27)5-8-26(14-22)17-12-20(25)21(30-13-17)18-11-16(23)3-4-19(18)24;1-28-20(27)25-7-4-21(5-8-25)6-9-26(13-21)15-11-18(24)19(29-12-15)16-10-14(22)2-3-17(16)23/h1-6,13,20,24-25H,7-12,14,16-17,30H2;3-4,11,15,17,20-21H,1-2,5-10,12-14,26H2;1,4,11,16-17,20-21H,2-3,5-10,12-14,25H2;3-4,11,15,17,20-21H,5-10,12-14,25H2,1-2H3;2-3,10,15,18-19H,4-9,11-13,24H2,1H3/t20-,24+,25-;17-,20+,21-;16-,20+,21-;17-,20+,21-;15-,18+,19-/m11111/s1
InChIKeyFGCFLPVOFNZDNS-GZQYVPSNSA-N
XLogP13.74
TPSA378.23 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds17
Heavy Atoms157
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002258.76
LogP ≤ 513.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Analyze [2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]-cyclopropylmethanone;4-[[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile;(2R,3S,5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine;(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(8-propan-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)oxan-3-amine;methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]-cyclopropylmethanone;4-[[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile;(2R,3S,5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine;(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(8-propan-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)oxan-3-amine;methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]-cyclopropylmethanone;4-[[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile;(2R,3S,5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine;(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(8-propan-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)oxan-3-amine;methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 158021343) is [2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]-cyclopropylmethanone;4-[[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile;(2R,3S,5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine;(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(8-propan-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)oxan-3-amine;methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for [2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]-cyclopropylmethanone;4-[[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile;(2R,3S,5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine;(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(8-propan-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)oxan-3-amine;methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]-cyclopropylmethanone;4-[[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile;(2R,3S,5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine;(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(8-propan-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)oxan-3-amine;methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)S(=O)(=O)N1CCC2(CCN([C@H]3CO[C@H](c4cc(F)ccc4F)[C@@H](N)C3)C2)CC1.COC(=O)N1CCC2(CC1)CCN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2.N#Cc1ccc(S(=O)(=O)N2CCC3(CCN([C@H]4CO[C@H](c5cc(F)ccc5F)[C@@H](N)C4)C3)CC2)cc1.N[C@H]1C[C@@H](N2CCC3(CCN(C(=O)C4CC4)CC3)C2)CO[C@@H]1c1cc(F)ccc1F.N[C@H]1C[C@@H](N2CCC3(CCN(S(=O)(=O)C4CC4)CC3)C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of [2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]-cyclopropylmethanone;4-[[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile;(2R,3S,5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine;(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(8-propan-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)oxan-3-amine;methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is FGCFLPVOFNZDNS-GZQYVPSNSA-N. The full InChI is InChI=1S/C26H30F2N4O3S.C23H31F2N3O2.C22H31F2N3O3S.C22H33F2N3O3S.C21H29F2N3O3/c27-19-3-6-23(28)22(13-19)25-24(30)14-20(16-35-25)31-10-7-26(17-31)8-11-32(12-9-26)36(33,34)21-4-1-18(15-29)2-5-21;24-16-3-4-19(25)18(11-16)21-20(26)12-17(13-30-21)28-10-7-23(14-28)5-8-27(9-6-23)22(29)15-1-2-15;23-15-1-4-19(24)18(11-15)21-20(25)12-16(13-30-21)26-8-5-22(14-26)6-9-27(10-7-22)31(28,29)17-2-3-17;1-15(2)31(28,29)27-9-6-22(7-10-27)5-8-26(14-22)17-12-20(25)21(30-13-17)18-11-16(23)3-4-19(18)24;1-28-20(27)25-7-4-21(5-8-25)6-9-26(13-21)15-11-18(24)19(29-12-15)16-10-14(22)2-3-17(16)23/h1-6,13,20,24-25H,7-12,14,16-17,30H2;3-4,11,15,17,20-21H,1-2,5-10,12-14,26H2;1,4,11,16-17,20-21H,2-3,5-10,12-14,25H2;3-4,11,15,17,20-21H,5-10,12-14,25H2,1-2H3;2-3,10,15,18-19H,4-9,11-13,24H2,1H3/t20-,24+,25-;17-,20+,21-;16-,20+,21-;17-,20+,21-;15-,18+,19-/m11111/s1.
What are the key properties of [2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]-cyclopropylmethanone;4-[[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile;(2R,3S,5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine;(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(8-propan-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)oxan-3-amine;methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]-cyclopropylmethanone;4-[[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile;(2R,3S,5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine;(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(8-propan-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)oxan-3-amine;methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 2258.76 g/mol, XLogP of 13.74, 17 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]-cyclopropylmethanone;4-[[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile;(2R,3S,5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine;(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(8-propan-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)oxan-3-amine;methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 158021343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).