2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 792079
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: c1(N2CC([C@](C2)(O)C)(C)C)c(C(=O)O)ccc(n1)C
• Canonical SMILES: Cc1ccc(c(n1)N1C[C@](C(C1)(C)C)(C)O)C(=O)O
• InChI: InChI=1S/C14H20N2O3/c1-9-5-6-10(12(17)18)11(15-9)16-7-13(2,3)14(4,19)8-16/h5-6,19H,7-8H2,1-4H3,(H,17,18)/t14-/m0/s1
• InChIKey: IRJPZJKREIJBNA-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid
• 别名: 2-[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.6449215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3671008
• LogD (pH = 7.4): -0.76857406
• Log P: -0.3603438
• 摩尔折射率: 72.7473 cm^3
• 极化性: 27.471287 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: 1.02
• LOG S: -2.0
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2