(2S,3R)-2-[(2,6-dimethylquinolin-3-yl)formamido]-3-hydroxybutanoic acid

• ChemBase编号: 612424
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1(C(=O)N[C@H](C(=O)O)[C@H](O)C)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)c1cc2cc(C)ccc2nc1C)O
• InChI: InChI=1S/C16H18N2O4/c1-8-4-5-13-11(6-8)7-12(9(2)17-13)15(20)18-14(10(3)19)16(21)22/h4-7,10,14,19H,1-3H3,(H,18,20)(H,21,22)/t10-,14+/m1/s1
• InChIKey: VHGIMSYOVGOHDM-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-[(2,6-dimethylquinolin-3-yl)formamido]-3-hydroxybutanoic acid
• IUPAC传统名: (2S,3R)-2-[(2,6-dimethylquinolin-3-yl)formamido]-3-hydroxybutanoic acid
• 别名: (2S,3R)-2-{[(2,6-dimethylquinolin-3-yl)carbonyl]amino}-3-hydroxybutanoic acid

理论计算性质

JChem

• Acid pKa: 3.4215748
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.693325
• LogD (pH = 7.4): -2.0938323
• Log P: 0.35699198
• 摩尔折射率: 80.1281 cm^3
• 极化性: 31.808815 Å^3
• 极化表面积: 99.52 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: 3
• Log P: 1.59
• LOG S: -2.77
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 4