(3S,3'aR,8'aS,8'bS)-2'-(4-methoxyphenyl)-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: 210462
• Molecular Formular: C25H25N3O4
• Molecular Mass: 431.4837
• Monoisotopic Mass: 431.1845063
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)OC)[C@H]3N1CCC3)c1c(NC2=O)c(c(cc1)C)C
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C25H25N3O4/c1-13-6-11-17-21(14(13)2)26-24(31)25(17)20-19(18-5-4-12-27(18)25)22(29)28(23(20)30)15-7-9-16(32-3)10-8-15/h6-11,18-20H,4-5,12H2,1-3H3,(H,26,31)/t18-,19+,20-,25+/m0/s1
• InChIKey: DUCDUPOOEQNADY-PBQROFAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-(4-methoxyphenyl)-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-methoxyphenyl)-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: 164266372
• PubChem CID: 16403303

CALCULATED PROPERTIES

• Acid pKa: 11.483024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5917935
• LogD (pH = 7.4): 2.333911
• Log P: 2.9260795
• Molar Refractivity: 119.5029 cm^3
• Polarizability: 45.463913 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