2-[({[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl}amino)methyl]-6-methylquinolin-4-ol

• ChemBase编号: 487841
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c12c(nc(cc1O)CNC[C@@H]1[C@@](O)(C)CCCC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNC[C@H]1CCCC[C@@]1(C)O
• InChI: InChI=1S/C19H26N2O2/c1-13-6-7-17-16(9-13)18(22)10-15(21-17)12-20-11-14-5-3-4-8-19(14,2)23/h6-7,9-10,14,20,23H,3-5,8,11-12H2,1-2H3,(H,21,22)/t14-,19-/m1/s1
• InChIKey: MNLDXDAMHKRPGF-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl}amino)methyl]-6-methylquinolin-4-ol
• IUPAC传统名: 2-[({[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl}amino)methyl]-6-methylquinolin-4-ol
• 别名: 2-[({[(1R*,2R*)-2-hydroxy-2-methylcyclohexyl]methyl}amino)methyl]-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.249726
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.36731294
• LogD (pH = 7.4): 2.0845568
• Log P: 2.9278207
• 摩尔折射率: 91.6811 cm^3
• 极化性: 37.326996 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 3
• Log P: 3.59
• LOG S: -3.55
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4