dimethyl({[(1R,5S,6S)-3-{[2-(trifluoromethyl)phenyl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine

• ChemBase编号: 771904
• 分子式: C16H21F3N2
• 平均质量: 298.3465496
• 单一同位素质量: 298.16568334
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C16H21F3N2/c1-20(2)8-12-13-9-21(10-14(12)13)7-11-5-3-4-6-15(11)16(17,18)19/h3-6,12-14H,7-10H2,1-2H3/t12-,13-,14+
• InChIKey: VELJQCBJUDVPHK-ZSOGYDGISA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(1R,5S,6S)-3-{[2-(trifluoromethyl)phenyl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• IUPAC传统名: dimethyl({[(1R,5S,6S)-3-{[2-(trifluoromethyl)phenyl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• 别名: N,N-dimethyl-1-{(1R*,5S*,6r)-3-[2-(trifluoromethyl)benzyl]-3-azabicyclo[3.1.0]hex-6-yl}methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.4788868
• LogD (pH = 7.4): -0.6658446
• Log P: 2.6569803
• 摩尔折射率: 78.7825 cm^3
• 极化性: 29.457117 Å^3
• 极化表面积: 6.48 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: 0
• Log P: 2.22
• LOG S: -2.26
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5