(1S,4R)-2-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-2-azabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 423226
• 分子式: C14H13F4NO
• 平均质量: 287.2527328
• 单一同位素质量: 287.09332692
• SMILES: N1(C(=O)[C@H]2C[C@@H]1CC2)Cc1c(cc(C(F)(F)F)cc1)F
• Canonical SMILES: O=C1[C@@H]2CC[C@H](N1Cc1ccc(cc1F)C(F)(F)F)C2
• InChI: InChI=1S/C14H13F4NO/c15-12-6-10(14(16,17)18)3-1-9(12)7-19-11-4-2-8(5-11)13(19)20/h1,3,6,8,11H,2,4-5,7H2/t8-,11+/m1/s1
• InChIKey: AQOCMIPDFKMJBA-KCJUWKMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-2-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-2-azabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4R)-2-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-2-azabicyclo[2.2.1]heptan-3-one
• 别名: (1S,4R)-2-[2-fluoro-4-(trifluoromethyl)benzyl]-2-azabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.9628794
• LogD (pH = 7.4): 2.9628794
• Log P: 2.9628794
• 摩尔折射率: 65.0714 cm^3
• 极化性: 23.906082 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.11
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3