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

• ChemBase编号: 357295
• 分子式: C16H19F3N2O
• 平均质量: 312.3300696
• 单一同位素质量: 312.1449479
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C(=O)c1cc(C(F)(F)F)ccc1)C2
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H19F3N2O/c1-20(2)7-12-13-8-21(9-14(12)13)15(22)10-4-3-5-11(6-10)16(17,18)19/h3-6,12-14H,7-9H2,1-2H3/t12-,13-,14+
• InChIKey: SVIFOOJWTFVDDS-ZSOGYDGISA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(1R,5S,6S)-3-[3-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• IUPAC传统名: dimethyl({[(1R,5S,6S)-3-[3-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• 别名: N,N-dimethyl-1-{(1R*,5S*,6r)-3-[3-(trifluoromethyl)benzoyl]-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): -1.3765554
• LogD (pH = 7.4): -0.10710002
• Log P: 2.013576
• 摩尔折射率: 79.1116 cm^3
• 极化性: 29.029356 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.67
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3