(3S,3'aR,8'aS,8'bS)-2'-(3-methylphenyl)-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: 209615
• Molecular Formular: C23H21N3O3
• Molecular Mass: 387.43114
• Monoisotopic Mass: 387.15829155
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc(ccc3)C)[C@H]3N1CCC3)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1cccc(c1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C23H21N3O3/c1-13-6-4-7-14(12-13)26-20(27)18-17-10-5-11-25(17)23(19(18)21(26)28)15-8-2-3-9-16(15)24-22(23)29/h2-4,6-9,12,17-19H,5,10-11H2,1H3,(H,24,29)/t17-,18+,19-,23+/m0/s1
• InChIKey: KKKGEEUGXZHONX-QPXQOZNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-(3-methylphenyl)-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-methylphenyl)-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: 164265525
• PubChem CID: 11876387

CALCULATED PROPERTIES

• Acid pKa: 11.468456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28122395
• LogD (pH = 7.4): 2.0136943
• Log P: 2.5703294
• Molar Refractivity: 107.9985 cm^3
• Polarizability: 41.17338 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers (9:1)
• Classification: Derivatives & analogs of Natural Compounds