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

• ChemBase编号: 708516
• 分子式: C14H14F3NO
• 平均质量: 269.2622696
• 单一同位素质量: 269.10274873
• SMILES: N1(C(=O)[C@H]2C[C@@H]1CC2)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1[C@@H]2CC[C@H](N1Cc1ccccc1C(F)(F)F)C2
• InChI: InChI=1S/C14H14F3NO/c15-14(16,17)12-4-2-1-3-10(12)8-18-11-6-5-9(7-11)13(18)19/h1-4,9,11H,5-8H2/t9-,11+/m1/s1
• InChIKey: QLOIQBPTWVTLDA-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-2-{[2-(trifluoromethyl)phenyl]methyl}-2-azabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4R)-2-{[2-(trifluoromethyl)phenyl]methyl}-2-azabicyclo[2.2.1]heptan-3-one
• 别名: (1S,4R)-2-[2-(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): 2.8201773
• LogD (pH = 7.4): 2.8201776
• Log P: 2.8201776
• 摩尔折射率: 64.855 cm^3
• 极化性: 24.069853 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: 2.24
• LOG S: -3.08
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3