(3S,3'aR,8'aS,8'bS)-2'-(2H-1,3-benzodioxol-5-yl)-1-ethyl-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: 199829
• Molecular Formular: C25H23N3O5
• Molecular Mass: 445.46722
• Monoisotopic Mass: 445.16377085
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCO4)cc3)[C@H]3N1CCC3)C(=O)N(c1c2cccc1)CC
• Canonical SMILES: CCN1c2ccccc2[C@@]2(C1=O)N1CCC[C@H]1[C@@H]1[C@H]2C(=O)N(C1=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H23N3O5/c1-2-26-16-7-4-3-6-15(16)25(24(26)31)21-20(17-8-5-11-27(17)25)22(29)28(23(21)30)14-9-10-18-19(12-14)33-13-32-18/h3-4,6-7,9-10,12,17,20-21H,2,5,8,11,13H2,1H3/t17-,20+,21-,25+/m0/s1
• InChIKey: KYYGTNDHBWVTCN-DNBVQBCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-(2H-1,3-benzodioxol-5-yl)-1-ethyl-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)-1-ethyl-3'a,6',7',8',8'a,8'b-hexahydrospiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

Database IDs

• PubChem SID: 164255739
• PubChem CID: 1756364

CALCULATED PROPERTIES

• Acid pKa: 11.509988
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.5382184
• LogD (pH = 7.4): 1.2213198
• Log P: 1.9010155
• Molar Refractivity: 116.5887 cm^3
• Polarizability: 45.58917 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds