(3S,3'aR,8'aS,8'bS)-2'-(2H-1,3-benzodioxol-5-yl)-5-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: 208813
• 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)Nc1c2cc(cc1)CC
• Canonical SMILES: CCc1ccc2c(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/C25H23N3O5/c1-2-13-5-7-16-15(10-13)25(24(31)26-16)21-20(17-4-3-9-27(17)25)22(29)28(23(21)30)14-6-8-18-19(11-14)33-12-32-18/h5-8,10-11,17,20-21H,2-4,9,12H2,1H3,(H,26,31)/t17-,20+,21-,25+/m0/s1
• InChIKey: AOGIBEHNSIMDBK-DNBVQBCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-(2H-1,3-benzodioxol-5-yl)-5-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)-5-ethyl-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: 164264723
• PubChem CID: 16402443

CALCULATED PROPERTIES

• Acid pKa: 11.48488
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.40743506
• LogD (pH = 7.4): 2.1255684
• Log P: 2.6381316
• Molar Refractivity: 118.3664 cm^3
• Polarizability: 45.513893 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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