2-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid

• ChemBase编号: 499193
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: c1(c(C(=O)O)ccc(n1)c1sc(cc1)C)N1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: Cc1ccc(s1)c1ccc(c(n1)N1CC[C@]([C@H](C1)O)(C)O)C(=O)O
• InChI: InChI=1S/C17H20N2O4S/c1-10-3-6-13(24-10)12-5-4-11(16(21)22)15(18-12)19-8-7-17(2,23)14(20)9-19/h3-6,14,20,23H,7-9H2,1-2H3,(H,21,22)/t14-,17-/m0/s1
• InChIKey: OBAVHTXMDHMGQL-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid
• 别名: 2-[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-6-(5-methyl-2-thienyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 4.434889
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.135628
• LogD (pH = 7.4): -0.5611124
• Log P: 2.0647645
• 摩尔折射率: 92.0694 cm^3
• 极化性: 35.85971 Å^3
• 极化表面积: 93.89 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: 3
• Log P: 1.71
• LOG S: -3.2
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 3