(3S,3'aR,8'aS,8'bS)-2'-(4-acetylphenyl)-6,7-dimethyl-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: 210806
• Molecular Formular: C26H25N3O4
• Molecular Mass: 443.4944
• Monoisotopic Mass: 443.1845063
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)C)cc3)[C@H]3N1CCC3)c1c(NC2=O)c(c(cc1)C)C
• Canonical SMILES: O=C1N(c2ccc(cc2)C(=O)C)C(=O)[C@H]2[C@@H]1[C@]1(C(=O)Nc3c1ccc(c3C)C)N1[C@H]2CCC1
• InChI: InChI=1S/C26H25N3O4/c1-13-6-11-18-22(14(13)2)27-25(33)26(18)21-20(19-5-4-12-28(19)26)23(31)29(24(21)32)17-9-7-16(8-10-17)15(3)30/h6-11,19-21H,4-5,12H2,1-3H3,(H,27,33)/t19-,20+,21-,26+/m0/s1
• InChIKey: KLOXZHXCWFWBAU-KKPNIWNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-(4-acetylphenyl)-6,7-dimethyl-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'-(4-acetylphenyl)-6,7-dimethyl-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: 164266716
• PubChem CID: 16403498

CALCULATED PROPERTIES

• Acid pKa: 11.473751
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0159708
• LogD (pH = 7.4): 2.4574106
• Log P: 2.6413984
• Molar Refractivity: 123.4425 cm^3
• Polarizability: 46.681374 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds