(3S,3'aR,8'aS,8'bS)-2'-(2H-1,3-benzodioxol-5-yl)-7-chloro-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: 208630
• Molecular Formular: C23H18ClN3O5
• Molecular Mass: 451.85912
• Monoisotopic Mass: 451.09349837
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCO4)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cccc1Cl
• Canonical SMILES: O=C1N(c2ccc3c(c2)OCO3)C(=O)[C@H]2[C@@H]1[C@]1(C(=O)Nc3c1cccc3Cl)N1[C@H]2CCC1
• InChI: InChI=1S/C23H18ClN3O5/c24-13-4-1-3-12-19(13)25-22(30)23(12)18-17(14-5-2-8-26(14)23)20(28)27(21(18)29)11-6-7-15-16(9-11)32-10-31-15/h1,3-4,6-7,9,14,17-18H,2,5,8,10H2,(H,25,30)/t14-,17+,18-,23+/m0/s1
• InChIKey: JZUUTNCIGMILIY-TWFFJXMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-(2H-1,3-benzodioxol-5-yl)-7-chloro-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)-7-chloro-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: 164264540
• PubChem CID: 16402351

CALCULATED PROPERTIES

• Acid pKa: 11.218337
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8717461
• LogD (pH = 7.4): 2.1646533
• Log P: 2.2841861
• Molar Refractivity: 113.529 cm^3
• Polarizability: 43.85259 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers (5:1)
• Classification: Derivatives & analogs of Natural Compounds