2-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-6-methylquinolin-4-ol

• ChemBase编号: 374426
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c12c(nc(cc1O)CN([C@@H]1[C@@H](O)COC1)CC)ccc(c2)C
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H22N2O3/c1-3-19(15-9-22-10-17(15)21)8-12-7-16(20)13-6-11(2)4-5-14(13)18-12/h4-7,15,17,21H,3,8-10H2,1-2H3,(H,18,20)/t15-,17-/m0/s1
• InChIKey: BHASFLSQHQESEM-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 2-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-6-methylquinolin-4-ol
• IUPAC传统名: 2-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-6-methylquinolin-4-ol
• 别名: 2-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.245565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.62089485
• LogD (pH = 7.4): 1.8325527
• Log P: 1.9313648
• 摩尔折射率: 84.4777 cm^3
• 极化性: 34.30789 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: 2.4
• LOG S: -2.45
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 4