2-{[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-4-oxo-1,4-dihydroquinoline-6-carboxamide

• ChemBase编号: 394760
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c12c(=O)cc([nH]c1ccc(c2)C(=O)N)CN1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)Cc1cc(=O)c2c([nH]1)ccc(c2)C(=O)N
• InChI: InChI=1S/C17H21N3O4/c1-17(24)4-5-20(9-15(17)22)8-11-7-14(21)12-6-10(16(18)23)2-3-13(12)19-11/h2-3,6-7,15,22,24H,4-5,8-9H2,1H3,(H2,18,23)(H,19,21)/t15-,17+/m0/s1
• InChIKey: HCIFUAVIDRPBIX-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-4-oxo-1,4-dihydroquinoline-6-carboxamide
• IUPAC传统名: 2-{[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-4-oxo-1H-quinoline-6-carboxamide
• 别名: 2-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-4-oxo-1,4-dihydroquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.990916
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.0845783
• LogD (pH = 7.4): -0.6246705
• Log P: -0.4271789
• 摩尔折射率: 92.6463 cm^3
• 极化性: 33.872166 Å^3
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.55
• LOG S: -2.94
• 极化表面积: 119.65 Å^2
• 可自由旋转的化学键: 3