{[(1R,5S,6S)-3-(3,5-dichloro-4-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine

• ChemBase编号: 377262
• 分子式: C16H20Cl2N2O
• 平均质量: 327.2488
• 单一同位素质量: 326.09526863
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C(=O)c1cc(c(c(c1)Cl)C)Cl)C2
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1cc(Cl)c(c(c1)Cl)C)C
• InChI: InChI=1S/C16H20Cl2N2O/c1-9-14(17)4-10(5-15(9)18)16(21)20-7-12-11(6-19(2)3)13(12)8-20/h4-5,11-13H,6-8H2,1-3H3/t11-,12-,13+
• InChIKey: SZQFFIFPNNEUQI-XYYAHUGASA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,5S,6S)-3-(3,5-dichloro-4-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• IUPAC传统名: {[(1R,5S,6S)-3-(3,5-dichloro-4-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• 别名: 1-[(1R*,5S*,6r)-3-(3,5-dichloro-4-methylbenzoyl)-3-azabicyclo[3.1.0]hex-6-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.5328932
• LogD (pH = 7.4): 0.73656225
• Log P: 2.8572383
• 摩尔折射率: 87.7887 cm^3
• 极化性: 33.486847 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.64
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3