(3S,3'aR,8'aS,8'bS)-5-methoxy-2'-phenyl-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: 198791
• Molecular Formular: C23H21N3O4
• Molecular Mass: 403.43054
• Monoisotopic Mass: 403.15320617
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccccc3)[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)c1ccccc1
• InChI: InChI=1S/C23H21N3O4/c1-30-14-9-10-16-15(12-14)23(22(29)24-16)19-18(17-8-5-11-25(17)23)20(27)26(21(19)28)13-6-3-2-4-7-13/h2-4,6-7,9-10,12,17-19H,5,8,11H2,1H3,(H,24,29)/t17-,18+,19-,23+/m0/s1
• InChIKey: WTRIPEXILBIFLU-QPXQOZNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-5-methoxy-2'-phenyl-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)-5-methoxy-2'-phenyl-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: 164254701
• PubChem CID: 7086281

CALCULATED PROPERTIES

• Acid pKa: 11.490815
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.011606242
• LogD (pH = 7.4): 1.6012244
• Log P: 1.8992368
• Molar Refractivity: 109.4205 cm^3
• Polarizability: 41.94031 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