(3S,3'aR,8'aS,8'bS)-2'-(4-bromophenyl)-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: 194007
• Molecular Formular: C22H18BrN3O3
• Molecular Mass: 452.30062
• Monoisotopic Mass: 451.05315345
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)Br)[C@H]3N1CCC3)C(=O)Nc1c2cccc1
• Canonical SMILES: Brc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C22H18BrN3O3/c23-12-7-9-13(10-8-12)26-19(27)17-16-6-3-11-25(16)22(18(17)20(26)28)14-4-1-2-5-15(14)24-21(22)29/h1-2,4-5,7-10,16-18H,3,6,11H2,(H,24,29)/t16-,17+,18-,22+/m0/s1
• InChIKey: DGKDQOQAAZSQNT-RQXXJAGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-(4-bromophenyl)-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'-(4-bromophenyl)-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: 164249917
• PubChem CID: 16398218

CALCULATED PROPERTIES

• Acid pKa: 11.468372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5712156
• LogD (pH = 7.4): 2.2954268
• Log P: 2.8256607
• Molar Refractivity: 110.5801 cm^3
• Polarizability: 42.206417 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