[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl][2-(2,5-dimethylphenoxy)ethyl]methylamine

• ChemBase编号: 584712
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CNC2)CCOc1cc(C)ccc1C
• InChI: InChI=1S/C17H26N2O/c1-12-4-5-13(2)17(8-12)20-7-6-19(3)11-16-14-9-18-10-15(14)16/h4-5,8,14-16,18H,6-7,9-11H2,1-3H3/t14-,15+,16+
• InChIKey: RDLWPJRTYKNWLX-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl][2-(2,5-dimethylphenoxy)ethyl]methylamine
• IUPAC传统名: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl][2-(2,5-dimethylphenoxy)ethyl]methylamine
• 别名: N-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-2-(2,5-dimethylphenoxy)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.262296
• LogD (pH = 7.4): -2.8032727
• Log P: 2.3425033
• 摩尔折射率: 83.5361 cm^3
• 极化性: 32.726154 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.48
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 6