6-fluoro-2-({[(2S)-1-hydroxy-4-methylpentan-2-yl]amino}methyl)quinolin-4-ol

• ChemBase编号: 412154
• 分子式: C16H21FN2O2
• 平均质量: 292.3485432
• 单一同位素质量: 292.15870614
• SMILES: c12c(nc(cc1O)CN[C@@H](CC(C)C)CO)ccc(c2)F
• Canonical SMILES: OC[C@H](CC(C)C)NCc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C16H21FN2O2/c1-10(2)5-13(9-20)18-8-12-7-16(21)14-6-11(17)3-4-15(14)19-12/h3-4,6-7,10,13,18,20H,5,8-9H2,1-2H3,(H,19,21)/t13-/m0/s1
• InChIKey: PUYIITOKICVZRJ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({[(2S)-1-hydroxy-4-methylpentan-2-yl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-({[(2S)-1-hydroxy-4-methylpentan-2-yl]amino}methyl)quinolin-4-ol
• 别名: 6-fluoro-2-({[(1S)-1-(hydroxymethyl)-3-methylbutyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.060668
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.1479818
• LogD (pH = 7.4): 1.861774
• Log P: 2.590441
• 摩尔折射率: 79.2871 cm^3
• 极化性: 32.22544 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.18
• LOG S: -3.04
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6