[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl][2-(4-chlorophenyl)ethyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 391318
• 分子式: C20H24ClN3
• 平均质量: 341.87766
• 单一同位素质量: 341.16587546
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN(Cc1ccncc1)CCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCN(Cc1ccncc1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C20H24ClN3/c21-17-3-1-15(2-4-17)7-10-24(13-16-5-8-22-9-6-16)14-20-18-11-23-12-19(18)20/h1-6,8-9,18-20,23H,7,10-14H2/t18-,19+,20+
• InChIKey: BBQXBVIJZCMQSA-PMOLBWCYSA-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-(4-chlorophenyl)ethyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl][2-(4-chlorophenyl)ethyl](pyridin-4-ylmethyl)amine
• 别名: N-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-2-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.8708713
• LogD (pH = 7.4): -2.6122396
• Log P: 2.7955904
• 摩尔折射率: 99.5296 cm^3
• 极化性: 38.982018 Å^3
• 极化表面积: 28.16 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -1.9
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 7