(3S,3'aR,8'aS,8'bS)-2'-(3,4-dimethylphenyl)-5-methoxy-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: 203874
• Molecular Formular: C25H25N3O4
• Molecular Mass: 431.4837
• Monoisotopic Mass: 431.1845063
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc(c(cc3)C)C)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1)OC
• Canonical SMILES: COc1ccc2c(c1)[C@@]1(C(=O)N2)N2CCC[C@H]2[C@@H]2[C@H]1C(=O)N(C2=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C25H25N3O4/c1-13-6-7-15(11-14(13)2)28-22(29)20-19-5-4-10-27(19)25(21(20)23(28)30)17-12-16(32-3)8-9-18(17)26-24(25)31/h6-9,11-12,19-21H,4-5,10H2,1-3H3,(H,26,31)/t19-,20+,21-,25+/m0/s1
• InChIKey: JEFJLBXDTAVNAR-UGCAPWQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-(3,4-dimethylphenyl)-5-methoxy-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'-(3,4-dimethylphenyl)-5-methoxy-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: 164259784
• PubChem CID: 16400982

CALCULATED PROPERTIES

• Acid pKa: 11.4932
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0101526
• LogD (pH = 7.4): 2.613238
• Log P: 2.9260795
• Molar Refractivity: 119.5029 cm^3
• Polarizability: 45.463066 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds