2-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-5,8-dimethylquinolin-4-ol

• ChemBase编号: 773454
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c12c(c(cc(n1)CN([C@@H]1[C@@H](O)COC1)CC)O)c(ccc2C)C
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C18H24N2O3/c1-4-20(14-9-23-10-16(14)22)8-13-7-15(21)17-11(2)5-6-12(3)18(17)19-13/h5-7,14,16,22H,4,8-10H2,1-3H3,(H,19,21)/t14-,16-/m0/s1
• InChIKey: IIRPSOXGXAWCNH-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 2-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-5,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-5,8-dimethylquinolin-4-ol
• 别名: 2-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)-5,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.357509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1053373
• LogD (pH = 7.4): 2.3403645
• Log P: 2.4447863
• 摩尔折射率: 89.5189 cm^3
• 极化性: 36.07391 Å^3
• 极化表面积: 65.82 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: 5
• 质子供体: 2
• Log P: 2.86
• LOG S: -2.94
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 4