(4aR,8aS)-6-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 315886
• 分子式: C25H24F4N2O2
• 平均质量: 460.4638728
• 单一同位素质量: 460.1773909
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)/C=C/c3cc(F)ccc3)CC2)CCC1=O)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C25H24F4N2O2/c26-21-3-1-2-17(14-21)6-10-23(32)30-13-12-22-19(16-30)7-11-24(33)31(22)15-18-4-8-20(9-5-18)25(27,28)29/h1-6,8-10,14,19,22H,7,11-13,15-16H2/b10-6+/t19-,22+/m1/s1
• InChIKey: YLGNWRVQYQMEDH-CNYDCXOLSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-1-[4-(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): 4.0467834
• LogD (pH = 7.4): 4.0467844
• Log P: 4.0467844
• 摩尔折射率: 117.8406 cm^3
• 极化性: 43.53674 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.14
• LOG S: -6.07
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4