(3S,3'aR,8'aS,8'bS)-2'-(2-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: 210798
• Molecular Formular: C23H21N3O3
• Molecular Mass: 387.43114
• Monoisotopic Mass: 387.15829155
• SMILES: N1(C(=O)[C@H]2[C@@]3(N4[C@H]([C@H]2C1=O)CCC4)C(=O)Nc1c3cccc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C23H21N3O3/c1-13-7-2-5-10-16(13)26-20(27)18-17-11-6-12-25(17)23(19(18)21(26)28)14-8-3-4-9-15(14)24-22(23)29/h2-5,7-10,17-19H,6,11-12H2,1H3,(H,24,29)/t17-,18+,19-,23+/m0/s1
• InChIKey: ZVNXAYNPZWJROF-QPXQOZNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-(2-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'-(2-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: 164266708
• PubChem CID: 11876502

CALCULATED PROPERTIES

• Acid pKa: 11.4680605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28735644
• LogD (pH = 7.4): 2.0184202
• Log P: 2.5703294
• Molar Refractivity: 107.9985 cm^3
• Polarizability: 41.174053 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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