N-{[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl}cyclopropanamine

• ChemBase编号: 413808
• 分子式: C19H22N2
• 平均质量: 278.39138
• 单一同位素质量: 278.17829871
• SMILES: c12c(c3ccc(CNC4CC4)cc3)cccc1CNCC2
• Canonical SMILES: C1NCc2c(C1)c(ccc2)c1ccc(cc1)CNC1CC1
• InChI: InChI=1S/C19H22N2/c1-2-16-13-20-11-10-19(16)18(3-1)15-6-4-14(5-7-15)12-21-17-8-9-17/h1-7,17,20-21H,8-13H2
• InChIKey: QLGCMLBURPJAIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl}cyclopropanamine
• IUPAC传统名: N-{[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl}cyclopropanamine
• 别名: N-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -3.074072
• LogD (pH = 7.4): -0.74579424
• Log P: 3.242622
• 摩尔折射率: 88.211 cm^3
• 极化性: 35.842278 Å^3
• 极化表面积: 24.06 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: 2
• Log P: 2.83
• LOG S: -2.64
• 极化表面积: 24.06 Å^2
• 可自由旋转的化学键: 4