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

• ChemBase ID: 464430
• Molecular Formular: C21H25ClN2O3
• Molecular Mass: 388.8878
• Monoisotopic Mass: 388.15537035
• SMILES: C1(=O)[C@@]23N([C@H](c4c(cc5c(c4)OCO5)Cl)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cc2OCOc2cc1Cl)C1CCCC1
• InChI: InChI=1S/C21H25ClN2O3/c22-16-10-19-18(26-12-27-19)9-15(16)17-8-13-11-23(14-4-1-2-5-14)20(25)21(13)6-3-7-24(17)21/h9-10,13-14,17H,1-8,11-12H2/t13-,17-,21-/m0/s1
• InChIKey: HOCVHTPOGPMRJL-GTXQTCRKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4094445
• LogD (pH = 7.4): 2.982772
• Log P: 3.2627196
• Molar Refractivity: 101.7882 cm^3
• Polarizability: 40.28531 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: 3.69
• LOG S: -2.97
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2