1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 773033
• 分子式: C17H19NO5
• 平均质量: 317.33646
• 单一同位素质量: 317.12632271
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)[C@H](C(C)C)CO)C(=O)O
• Canonical SMILES: OC[C@H](n1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O)C(C)C
• InChI: InChI=1S/C17H19NO5/c1-11(2)14(10-19)18-8-13(17(21)22)16(20)15(9-18)23-12-6-4-3-5-7-12/h3-9,11,14,19H,10H2,1-2H3,(H,21,22)/t14-/m0/s1
• InChIKey: TXFQWQILCAVQMG-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-5-phenoxypyridine-3-carboxylic acid
• 别名: 1-[(1R)-1-(hydroxymethyl)-2-methylpropyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.989651
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.89561886
• LogD (pH = 7.4): -0.7499368
• Log P: 2.415039
• 摩尔折射率: 84.9194 cm^3
• 极化性: 32.42347 Å^3
• 极化表面积: 87.07 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: 5
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.23
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 6