(1R,4S)-2-{2-[4-(trifluoromethoxy)phenyl]pyridine-3-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 372773
• 分子式: C19H17F3N2O2
• 平均质量: 362.3456896
• 单一同位素质量: 362.12421245
• SMILES: N1(C(=O)c2c(nccc2)c2ccc(OC(F)(F)F)cc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1c1ccc(cc1)OC(F)(F)F)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C19H17F3N2O2/c20-19(21,22)26-15-7-4-13(5-8-15)17-16(2-1-9-23-17)18(25)24-11-12-3-6-14(24)10-12/h1-2,4-5,7-9,12,14H,3,6,10-11H2/t12-,14+/m0/s1
• InChIKey: KHCWFHCSHYJSFX-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-2-{2-[4-(trifluoromethoxy)phenyl]pyridine-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1R,4S)-2-{2-[4-(trifluoromethoxy)phenyl]pyridine-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1R*,4S*)-2-({2-[4-(trifluoromethoxy)phenyl]pyridin-3-yl}carbonyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3159704
• LogD (pH = 7.4): 4.319284
• Log P: 4.3193264
• 摩尔折射率: 85.1596 cm^3
• 极化性: 34.50914 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.04
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4