[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](methyl){[3-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 566604
• 分子式: C15H19F3N2
• 平均质量: 284.3199696
• 单一同位素质量: 284.15003328
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CN(Cc1cccc(c1)C(F)(F)F)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C15H19F3N2/c1-20(9-14-12-6-19-7-13(12)14)8-10-3-2-4-11(5-10)15(16,17)18/h2-5,12-14,19H,6-9H2,1H3/t12-,13+,14+
• InChIKey: XYGSBJPSKCKCGX-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](methyl){[3-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](methyl){[3-(trifluoromethyl)phenyl]methyl}amine
• 别名: 1-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-yl]-N-methyl-N-[3-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -4.3146253
• LogD (pH = 7.4): -2.8169007
• Log P: 2.2739325
• 摩尔折射率: 73.4878 cm^3
• 极化性: 27.630066 Å^3
• 极化表面积: 15.27 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: 1
• Log P: 2.32
• LOG S: -2.25
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 5