(4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-{[2-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 319129
• 分子式: C24H26F4N2O
• 平均质量: 434.4696528
• 单一同位素质量: 434.19812634
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(C(F)(F)F)cccc3)CC2)CCC1=O)CCc1c(F)cccc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CCc1ccccc1F)CCN(C2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H26F4N2O/c25-21-8-4-2-5-17(21)11-14-30-22-12-13-29(16-19(22)9-10-23(30)31)15-18-6-1-3-7-20(18)24(26,27)28/h1-8,19,22H,9-16H2/t19-,22+/m1/s1
• InChIKey: XRJIKFPQTGDNMH-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-{[2-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-{[2-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(2-fluorophenyl)ethyl]-6-[2-(trifluoromethyl)benzyl]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): 1.8912021
• LogD (pH = 7.4): 3.664254
• Log P: 4.4735928
• 摩尔折射率: 112.5208 cm^3
• 极化性: 42.12359 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 5.02
• LOG S: -3.57
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5