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

• ChemBase编号: 447991
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(c2c(C(=O)O)ccc(n2)C)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: Cc1ccc(c(n1)N1C[C@H]([C@](C1)(O)C1CCC1)C)C(=O)O
• InChI: InChI=1S/C16H22N2O3/c1-10-8-18(9-16(10,21)12-4-3-5-12)14-13(15(19)20)7-6-11(2)17-14/h6-7,10,12,21H,3-5,8-9H2,1-2H3,(H,19,20)/t10-,16+/m1/s1
• InChIKey: RJNCBGVZMMYGJJ-HWPZZCPQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6459057
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.008704428
• LogD (pH = 7.4): -0.3913193
• Log P: 0.015427222
• 摩尔折射率: 80.1988 cm^3
• 极化性: 30.42145 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: 1.41
• LOG S: -2.52
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3