(4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[4-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 639996
• 分子式: C25H27F3N2O3
• 平均质量: 460.4886896
• 单一同位素质量: 460.19737739
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CCC1=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C25H27F3N2O3/c1-33-21-9-2-17(3-10-21)12-15-30-22-13-14-29(16-19(22)6-11-23(30)31)24(32)18-4-7-20(8-5-18)25(26,27)28/h2-5,7-10,19,22H,6,11-16H2,1H3/t19-,22+/m1/s1
• InChIKey: RJXCXWUAAXTNEG-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[4-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[4-(trifluoromethyl)benzoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(4-methoxyphenyl)ethyl]-6-[4-(trifluoromethyl)benzoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5298147
• LogD (pH = 7.4): 3.5298152
• Log P: 3.5298152
• 摩尔折射率: 119.0967 cm^3
• 极化性: 44.48004 Å^3
• 极化表面积: 49.85 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: 3.63
• LOG S: -5.01
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4