[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl][2-(3,4-dimethoxyphenyl)ethyl]methylamine

• ChemBase编号: 651227
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(C[C@@H]2[C@@H]3[C@H]2CNC3)C)ccc1OC
• InChI: InChI=1S/C17H26N2O2/c1-19(11-15-13-9-18-10-14(13)15)7-6-12-4-5-16(20-2)17(8-12)21-3/h4-5,8,13-15,18H,6-7,9-11H2,1-3H3/t13-,14+,15+
• InChIKey: FXYWYJSUTRIURW-FICVDOATSA-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-(3,4-dimethoxyphenyl)ethyl]methylamine
• IUPAC传统名: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl][2-(3,4-dimethoxyphenyl)ethyl]methylamine
• 别名: N-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.3077946
• LogD (pH = 7.4): -4.1202207
• Log P: 1.3694026
• 摩尔折射率: 85.1955 cm^3
• 极化性: 33.45973 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.71
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 7