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

• ChemBase编号: 565399
• 分子式: C19H17F3N2O
• 平均质量: 346.3462896
• 单一同位素质量: 346.12929783
• SMILES: N1(C(=O)c2c(c3cc(C(F)(F)F)ccc3)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1c1cccc(c1)C(F)(F)F)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C19H17F3N2O/c20-19(21,22)14-4-1-3-13(10-14)17-16(5-2-8-23-17)18(25)24-11-12-6-7-15(24)9-12/h1-5,8,10,12,15H,6-7,9,11H2/t12-,15+/m0/s1
• InChIKey: BZBYAUJLHPQITC-SWLSCSKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7634404
• LogD (pH = 7.4): 3.76603
• Log P: 3.7660632
• 摩尔折射率: 88.063 cm^3
• 极化性: 33.769875 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.03
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3