(4aR,8aS)-6-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-[2-(3-fluorophenyl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 853888
• 分子式: C27H28ClFN2O2
• 平均质量: 466.9748232
• 单一同位素质量: 466.18233405
• SMILES: N1([C@@H]2[C@@H](CN(Cc3oc(c4c(Cl)cccc4)cc3)CC2)CCC1=O)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C27H28ClFN2O2/c28-24-7-2-1-6-23(24)26-10-9-22(33-26)18-30-14-13-25-20(17-30)8-11-27(32)31(25)15-12-19-4-3-5-21(29)16-19/h1-7,9-10,16,20,25H,8,11-15,17-18H2/t20-,25+/m1/s1
• InChIKey: YLGUWAODBNPQJU-NLFFAJNJSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-[2-(3-fluorophenyl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-[2-(3-fluorophenyl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-{[5-(2-chlorophenyl)-2-furyl]methyl}-1-[2-(3-fluorophenyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.734383
• LogD (pH = 7.4): 3.406608
• Log P: 4.827262
• 摩尔折射率: 128.7565 cm^3
• 极化性: 50.794594 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.87
• LOG S: -3.89
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6