(2R)-4-[(6,8-dimethoxy-4-methylquinolin-2-yl)amino]-2-methylbutan-1-ol

• ChemBase编号: 777311
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c12c(c(cc(n1)NCC[C@H](CO)C)C)cc(cc2OC)OC
• Canonical SMILES: OC[C@@H](CCNc1cc(C)c2c(n1)c(OC)cc(c2)OC)C
• InChI: InChI=1S/C17H24N2O3/c1-11(10-20)5-6-18-16-7-12(2)14-8-13(21-3)9-15(22-4)17(14)19-16/h7-9,11,20H,5-6,10H2,1-4H3,(H,18,19)/t11-/m1/s1
• InChIKey: OJKIEQUMVMQETH-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-4-[(6,8-dimethoxy-4-methylquinolin-2-yl)amino]-2-methylbutan-1-ol
• IUPAC传统名: (2R)-4-[(6,8-dimethoxy-4-methylquinolin-2-yl)amino]-2-methylbutan-1-ol
• 别名: (2R)-4-[(6,8-dimethoxy-4-methylquinolin-2-yl)amino]-2-methylbutan-1-ol

理论计算性质

JChem

• Acid pKa: 15.478184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.510915
• LogD (pH = 7.4): 2.646366
• Log P: 2.6484082
• 摩尔折射率: 88.7281 cm^3
• 极化性: 34.705574 Å^3
• 极化表面积: 63.61 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: 4
• 质子供体: 2
• Log P: 3.6
• LOG S: -4.49
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 7