(3S,3'aR,8'aS,8'bS)-2'-(4-methoxyphenyl)-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: 194598
• Molecular Formular: C23H21N3O4
• Molecular Mass: 403.43054
• Monoisotopic Mass: 403.15320617
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)OC)[C@H]3N1CCC3)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C23H21N3O4/c1-30-14-10-8-13(9-11-14)26-20(27)18-17-7-4-12-25(17)23(19(18)21(26)28)15-5-2-3-6-16(15)24-22(23)29/h2-3,5-6,8-11,17-19H,4,7,12H2,1H3,(H,24,29)/t17-,18+,19-,23+/m0/s1
• InChIKey: KNFPTXPJFPQXSU-QPXQOZNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-(4-methoxyphenyl)-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)-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: 164250508
• PubChem CID: 11874747

CALCULATED PROPERTIES

• Acid pKa: 11.47283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.36901093
• LogD (pH = 7.4): 1.3585911
• Log P: 1.8992368
• Molar Refractivity: 109.4205 cm^3
• Polarizability: 41.940292 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