2-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-6,8-dimethylquinolin-4-ol

• ChemBase编号: 773900
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c12c(nc(cc1O)CN1CC(CC1)CN)c(cc(c2)C)C
• Canonical SMILES: NCC1CCN(C1)Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C17H23N3O/c1-11-5-12(2)17-15(6-11)16(21)7-14(19-17)10-20-4-3-13(8-18)9-20/h5-7,13H,3-4,8-10,18H2,1-2H3,(H,19,21)
• InChIKey: IQPVMWWLBCXDGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-6,8-dimethylquinolin-4-ol
• 别名: 2-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.716227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.228348
• LogD (pH = 7.4): -0.5144037
• Log P: 1.68067
• 摩尔折射率: 85.5631 cm^3
• 极化性: 34.494446 Å^3
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -2.28
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 3