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

• ChemBase编号: 729053
• 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)ncc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)c1ccnc(c1)C(=O)O
• InChI: InChI=1S/C12H16N2O3/c1-8-6-14(7-12(8,2)17)9-3-4-13-10(5-9)11(15)16/h3-5,8,17H,6-7H2,1-2H3,(H,15,16)/t8-,12+/m1/s1
• InChIKey: LAMAAZGRYHCTSF-PELKAZGASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.1884365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.75487226
• LogD (pH = 7.4): -0.7718863
• Log P: -0.7544054
• 摩尔折射率: 63.1274 cm^3
• 极化性: 23.880821 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: -0.01
• LOG S: -0.92
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2