(5S,9aS,9bS)-5-(6-chloro-2H-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 340077
• Molecular Formular: C25H25ClN2O3
• Molecular Mass: 436.9306
• Monoisotopic Mass: 436.15537035
• SMILES: C1(=O)[C@@]23N([C@H](c4c(cc5c(c4)OCO5)Cl)C[C@H]2CN1C1Cc2c(C1)cccc2)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cc2OCOc2cc1Cl)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H25ClN2O3/c26-20-12-23-22(30-14-31-23)11-19(20)21-10-17-13-27(24(29)25(17)6-3-7-28(21)25)18-8-15-4-1-2-5-16(15)9-18/h1-2,4-5,11-12,17-18,21H,3,6-10,13-14H2/t17-,21-,25-/m0/s1
• InChIKey: NSIMWSPQTBGLGH-ADSMNUKGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-5-(6-chloro-2H-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-5-(6-chloro-2H-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-2-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-5-(6-chloro-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-2-yl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1383965
• LogD (pH = 7.4): 3.7262387
• Log P: 4.0208077
• Molar Refractivity: 117.7224 cm^3
• Polarizability: 46.17183 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.2
• LOG S: -4.18
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2