{1-[(6-ethoxyquinolin-2-yl)methyl]pyrrolidin-3-yl}methanamine

• ChemBase编号: 828179
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: n1c2c(cc(cc2)OCC)ccc1CN1CC(CC1)CN
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CCC(C1)CN
• InChI: InChI=1S/C17H23N3O/c1-2-21-16-5-6-17-14(9-16)3-4-15(19-17)12-20-8-7-13(10-18)11-20/h3-6,9,13H,2,7-8,10-12,18H2,1H3
• InChIKey: DLKBHHCGTDDXBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(6-ethoxyquinolin-2-yl)methyl]pyrrolidin-3-yl}methanamine
• IUPAC传统名: {1-[(6-ethoxyquinolin-2-yl)methyl]pyrrolidin-3-yl}methanamine
• 别名: ({1-[(6-ethoxyquinolin-2-yl)methyl]pyrrolidin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3100803
• LogD (pH = 7.4): -1.2802982
• Log P: 1.6216724
• 摩尔折射率: 84.7116 cm^3
• 极化性: 34.730225 Å^3
• 极化表面积: 51.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -1.94
• 极化表面积: 51.38 Å^2
• 可自由旋转的化学键: 5