(3S,3'aR,8'aS,8'bS)-2'-(3-bromophenyl)-6,7-dimethyl-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: 210503
• Molecular Formular: C24H22BrN3O3
• Molecular Mass: 480.35378
• Monoisotopic Mass: 479.08445358
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc(Br)ccc3)[C@H]3N1CCC3)c1c(NC2=O)c(c(cc1)C)C
• Canonical SMILES: Brc1cccc(c1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C24H22BrN3O3/c1-12-8-9-16-20(13(12)2)26-23(31)24(16)19-18(17-7-4-10-27(17)24)21(29)28(22(19)30)15-6-3-5-14(25)11-15/h3,5-6,8-9,11,17-19H,4,7,10H2,1-2H3,(H,26,31)/t17-,18+,19-,24+/m0/s1
• InChIKey: PKMACAFIUXLCMN-UAKAABGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-(3-bromophenyl)-6,7-dimethyl-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-bromophenyl)-6,7-dimethyl-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: 164266413
• PubChem CID: 16403323

CALCULATED PROPERTIES

• Acid pKa: 11.476623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5478933
• LogD (pH = 7.4): 3.2838206
• Log P: 3.8525035
• Molar Refractivity: 120.6625 cm^3
• Polarizability: 45.71391 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds