(3S,3'aR,8'aS,8'bS)-2'-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

• ChemBase ID: 210621
• Molecular Formular: C26H27N3O5
• Molecular Mass: 461.50968
• Monoisotopic Mass: 461.19507098
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)CCc3cc(c(cc3)OC)OC)[C@H]3N1CCC3)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cc(CCN2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(N4[C@H]3CCC4)C(=O)Nc3c2cccc3)ccc1OC
• InChI: InChI=1S/C26H27N3O5/c1-33-19-10-9-15(14-20(19)34-2)11-13-28-23(30)21-18-8-5-12-29(18)26(22(21)24(28)31)16-6-3-4-7-17(16)27-25(26)32/h3-4,6-7,9-10,14,18,21-22H,5,8,11-13H2,1-2H3,(H,27,32)/t18-,21+,22-,26+/m0/s1
• InChIKey: MWFVGEUONIDNNX-GDNALLQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• IUPAC Traditional name: (3S,3'aR,8'aS,8'bS)-2'-[2-(3,4-dimethoxyphenyl)ethyl]-3'a,6',7',8',8'a,8'b-hexahydro-1H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

Database IDs

• PubChem SID: 164266531
• PubChem CID: 16403398

CALCULATED PROPERTIES

• Acid pKa: 12.492234
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.29423723
• LogD (pH = 7.4): 1.4592137
• Log P: 2.0967414
• Molar Refractivity: 125.4737 cm^3
• Polarizability: 48.165604 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds