(3S,3'aR,8'aS,8'bS)-2'-(2H-1,3-benzodioxol-5-yl)-5-bromo-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: 199628
• Molecular Formular: C23H18BrN3O5
• Molecular Mass: 496.31012
• Monoisotopic Mass: 495.04298269
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCO4)cc3)[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)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H18BrN3O5/c24-11-3-5-14-13(8-11)23(22(30)25-14)19-18(15-2-1-7-26(15)23)20(28)27(21(19)29)12-4-6-16-17(9-12)32-10-31-16/h3-6,8-9,15,18-19H,1-2,7,10H2,(H,25,30)/t15-,18+,19-,23+/m0/s1
• InChIKey: SSLKITCDSVLEMR-NSNOHRKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-(2H-1,3-benzodioxol-5-yl)-5-bromo-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'-(2H-1,3-benzodioxol-5-yl)-5-bromo-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: 164255538
• PubChem CID: 16399439

CALCULATED PROPERTIES

• Acid pKa: 11.462884
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4244442
• LogD (pH = 7.4): 2.3991036
• Log P: 2.4488943
• Molar Refractivity: 116.347 cm^3
• Polarizability: 44.785954 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds