(3S,3'aR,8'aS,8'bS)-2'-(2H-1,3-benzodioxol-5-yl)-7-chloro-5-methyl-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: 208312
• Molecular Formular: C24H20ClN3O5
• Molecular Mass: 465.8857
• Monoisotopic Mass: 465.10914844
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCO4)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1Cl)C
• Canonical SMILES: Cc1cc(Cl)c2c(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/C24H20ClN3O5/c1-11-7-13-20(14(25)8-11)26-23(31)24(13)19-18(15-3-2-6-27(15)24)21(29)28(22(19)30)12-4-5-16-17(9-12)33-10-32-16/h4-5,7-9,15,18-19H,2-3,6,10H2,1H3,(H,26,31)/t15-,18+,19-,24+/m0/s1
• InChIKey: VQSBJPXPDCLPTR-UNKHORCTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-(2H-1,3-benzodioxol-5-yl)-7-chloro-5-methyl-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-5-methyl-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: 164264222
• PubChem CID: 16402186

CALCULATED PROPERTIES

• Acid pKa: 11.27984
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2816085
• LogD (pH = 7.4): 2.6495223
• Log P: 2.7976077
• Molar Refractivity: 118.5702 cm^3
• Polarizability: 45.608154 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers (6:1)
• Classification: Derivatives & analogs of Natural Compounds