(3S,3'aR,8'aS,8'bS)-2'-(2-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: 203276
• Molecular Formular: C24H22BrN3O3
• Molecular Mass: 480.35378
• Monoisotopic Mass: 479.08445358
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3c(Br)cccc3)[C@H]3N1CCC3)c1c(NC2=O)c(c(cc1)C)C
• Canonical SMILES: O=C1N(c2ccccc2Br)C(=O)[C@@H]2[C@H]1[C@@H]1CCCN1[C@]12C(=O)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C24H22BrN3O3/c1-12-9-10-14-20(13(12)2)26-23(31)24(14)19-18(17-8-5-11-27(17)24)21(29)28(22(19)30)16-7-4-3-6-15(16)25/h3-4,6-7,9-10,17-19H,5,8,11H2,1-2H3,(H,26,31)/t17-,18+,19-,24+/m0/s1
• InChIKey: MBOBHSQXDUDRQJ-UAKAABGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-(2-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'-(2-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: 164259186
• PubChem CID: 16400644

CALCULATED PROPERTIES

• Acid pKa: 11.459559
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5806493
• LogD (pH = 7.4): 3.3090734
• Log P: 3.8525035
• Molar Refractivity: 120.6625 cm^3
• Polarizability: 45.71872 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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