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

• ChemBase编号: 823303
• 分子式: C12H16N2O3
• 平均质量: 236.26704
• 单一同位素质量: 236.11609238
• SMILES: N1(c2cc(C(=O)O)ccn2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C12H16N2O3/c1-8-6-14(7-12(8,2)17)10-5-9(11(15)16)3-4-13-10/h3-5,8,17H,6-7H2,1-2H3,(H,15,16)/t8-,12+/m1/s1
• InChIKey: DIGAQPBZKWXFHR-PELKAZGASA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]pyridine-4-carboxylic acid
• 别名: 2-[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 0.89288884
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5635665
• LogD (pH = 7.4): -0.9718373
• Log P: -0.55472374
• 摩尔折射率: 63.8129 cm^3
• 极化性: 23.879383 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.52
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2