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

• ChemBase编号: 412774
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: C1(=O)[C@@]23N([C@H](c4oc(cc4)C)C[C@H]2CN1c1ccccc1)CCC3
• Canonical SMILES: Cc1ccc(o1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1
• InChI: InChI=1S/C20H22N2O2/c1-14-8-9-18(24-14)17-12-15-13-21(16-6-3-2-4-7-16)19(23)20(15)10-5-11-22(17)20/h2-4,6-9,15,17H,5,10-13H2,1H3/t15-,17-,20-/m0/s1
• InChIKey: MPQJLWWVSIDNHK-KNBMTAEXSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(5-methylfuran-2-yl)-2-phenyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(5-methylfuran-2-yl)-2-phenyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(5-methyl-2-furyl)-2-phenylhexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.13729064
• LogD (pH = 7.4): 1.633243
• Log P: 2.598506
• 摩尔折射率: 92.1215 cm^3
• 极化性: 35.65814 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.89
• LOG S: -3.55
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2