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

• ChemBase ID: 349815
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c3OCOc3ccc1)CCc1ccccc1)CCC2
• Canonical SMILES: O=C1N(CCc2ccccc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccc2c1OCO2
• InChI: InChI=1S/C24H26N2O3/c27-23-24-11-5-12-26(24)20(19-8-4-9-21-22(19)29-16-28-21)14-18(24)15-25(23)13-10-17-6-2-1-3-7-17/h1-4,6-9,18,20H,5,10-16H2/t18-,20-,24-/m0/s1
• InChIKey: PBPHRLRYKNECGM-WXVUKLJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.79464185
• LogD (pH = 7.4): 2.5641584
• Log P: 3.3171074
• Molar Refractivity: 109.9378 cm^3
• Polarizability: 43.18714 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.62
• LOG S: -3.04
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4