(3S,3'aR,8'aS,8'bS)-2'-(2,4-dimethylphenyl)-5-methyl-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: 202737
• Molecular Formular: C25H25N3O3
• Molecular Mass: 415.4843
• Monoisotopic Mass: 415.18959168
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3c(cc(cc3)C)C)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1)C
• Canonical SMILES: Cc1ccc(c(c1)C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cc(C)cc2
• InChI: InChI=1S/C25H25N3O3/c1-13-7-9-18(15(3)11-13)28-22(29)20-19-5-4-10-27(19)25(21(20)23(28)30)16-12-14(2)6-8-17(16)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: WVCQVSWAKIRRIC-UGCAPWQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-(2,4-dimethylphenyl)-5-methyl-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'-(2,4-dimethylphenyl)-5-methyl-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: 164258647
• PubChem CID: 11875663

CALCULATED PROPERTIES

• Acid pKa: 11.488891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2316464
• LogD (pH = 7.4): 2.9796686
• Log P: 3.5971723
• Molar Refractivity: 118.0809 cm^3
• Polarizability: 44.699562 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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