(3S,3'aR,8'aS,8'bS)-2'-(2H-1,3-benzodioxol-5-yl)-6,7-dimethyl-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: 208064
• 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)c1c(NC2=O)c(c(cc1)C)C
• Canonical SMILES: O=C1N(c2ccc3c(c2)OCO3)C(=O)[C@@H]2[C@H]1[C@@H]1CCCN1[C@]12C(=O)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C25H23N3O5/c1-12-5-7-15-21(13(12)2)26-24(31)25(15)20-19(16-4-3-9-27(16)25)22(29)28(23(20)30)14-6-8-17-18(10-14)33-11-32-17/h5-8,10,16,19-20H,3-4,9,11H2,1-2H3,(H,26,31)/t16-,19+,20-,25+/m0/s1
• InChIKey: HXYBCBNOZXGTGU-KHTISZTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-(2H-1,3-benzodioxol-5-yl)-6,7-dimethyl-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)-6,7-dimethyl-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: 164263974
• PubChem CID: 16402063

CALCULATED PROPERTIES

• Acid pKa: 11.478327
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4059451
• LogD (pH = 7.4): 2.1410959
• Log P: 2.7069843
• Molar Refractivity: 118.8066 cm^3
• Polarizability: 45.44057 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds