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

• ChemBase ID: 662543
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: C1(=O)[C@@]23N([C@H](c4c5OCOc5ccc4)C[C@H]2CN1c1ccccc1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccc2c1OCO2)c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c25-21-22-10-5-11-24(22)18(17-8-4-9-19-20(17)27-14-26-19)12-15(22)13-23(21)16-6-2-1-3-7-16/h1-4,6-9,15,18H,5,10-14H2/t15-,18-,22-/m0/s1
• InChIKey: NGKCQIOPHKBBOU-VPKVUBIPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.60424286
• LogD (pH = 7.4): 2.3519948
• Log P: 2.9619315
• Molar Refractivity: 100.3478 cm^3
• Polarizability: 39.491863 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: 3.78
• LOG S: -2.89
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2