(3S,3'aR,8'aS,8'bS)-5-bromo-2'-phenyl-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: 201569
• Molecular Formular: C22H18BrN3O3
• Molecular Mass: 452.30062
• Monoisotopic Mass: 451.05315345
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccccc3)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1)Br
• Canonical SMILES: Brc1ccc2c(c1)[C@@]1(C(=O)N2)N2CCC[C@H]2[C@@H]2[C@H]1C(=O)N(C2=O)c1ccccc1
• InChI: InChI=1S/C22H18BrN3O3/c23-12-8-9-15-14(11-12)22(21(29)24-15)18-17(16-7-4-10-25(16)22)19(27)26(20(18)28)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16-18H,4,7,10H2,(H,24,29)/t16-,17+,18-,22+/m0/s1
• InChIKey: QQGOJYFENLCKKY-RQXXJAGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-5-bromo-2'-phenyl-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)-5-bromo-2'-phenyl-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: 164257479
• PubChem CID: 16399882

CALCULATED PROPERTIES

• Acid pKa: 11.463248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7684723
• LogD (pH = 7.4): 2.7718112
• Log P: 2.8256607
• Molar Refractivity: 110.5801 cm^3
• Polarizability: 42.206444 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