(3S,3'aR,8'aS,8'bS)-2'-(2H-1,3-benzodioxol-5-ylmethyl)-7-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: 207860
• Molecular Formular: C26H25N3O5
• Molecular Mass: 459.4938
• Monoisotopic Mass: 459.17942092
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cccc1CC
• Canonical SMILES: CCc1cccc2c1NC(=O)[C@]12N2CCC[C@H]2[C@@H]2[C@H]1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H25N3O5/c1-2-15-5-3-6-16-22(15)27-25(32)26(16)21-20(17-7-4-10-29(17)26)23(30)28(24(21)31)12-14-8-9-18-19(11-14)34-13-33-18/h3,5-6,8-9,11,17,20-21H,2,4,7,10,12-13H2,1H3,(H,27,32)/t17-,20+,21-,26+/m0/s1
• InChIKey: CLWQBSBRNHEKIC-PNOLHXSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-(2H-1,3-benzodioxol-5-ylmethyl)-7-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-ylmethyl)-7-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: 164263770
• PubChem CID: 16401955

CALCULATED PROPERTIES

• Acid pKa: 12.550078
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.30184948
• LogD (pH = 7.4): 2.0571954
• Log P: 2.7046463
• Molar Refractivity: 123.2014 cm^3
• Polarizability: 47.364273 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds