2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid

• ChemBase编号: 625723
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c1(N2C[C@@]([C@@H](C2)C)(O)C)c(C(=O)O)ccc(n1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1ccc(c(n1)N1C[C@H]([C@@](C1)(C)O)C)C(=O)O
• InChI: InChI=1S/C17H20N2O3S/c1-10-8-19(9-17(10,3)22)15-12(16(20)21)5-6-13(18-15)14-7-4-11(2)23-14/h4-7,10,22H,8-9H2,1-3H3,(H,20,21)/t10-,17+/m1/s1
• InChIKey: FYRPZWUZLCZGBM-QGHHPUGFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.431948
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2437553
• LogD (pH = 7.4): 0.5473511
• Log P: 3.1750968
• 摩尔折射率: 90.5233 cm^3
• 极化性: 35.217545 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.6
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3