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

• ChemBase编号: 783342
• 分子式: C15H20ClFN2
• 平均质量: 282.7841032
• 单一同位素质量: 282.12990455
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)Cc1cc(c(cc1)F)Cl
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C15H20ClFN2/c1-18(2)7-11-12-8-19(9-13(11)12)6-10-3-4-15(17)14(16)5-10/h3-5,11-13H,6-9H2,1-2H3/t11-,12-,13+
• InChIKey: PFHFFLHWHZJAAY-XYYAHUGASA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,5S,6S)-3-[(3-chloro-4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• IUPAC传统名: {[(1R,5S,6S)-3-[(3-chloro-4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• 别名: 1-[(1R*,5S*,6r)-3-(3-chloro-4-fluorobenzyl)-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): -3.1666787
• LogD (pH = 7.4): -0.40202913
• Log P: 2.5258784
• 摩尔折射率: 77.83 cm^3
• 极化性: 30.039928 Å^3
• 极化表面积: 6.48 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: 2.41
• LOG S: -2.31
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4