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

• ChemBase编号: 642989
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: N1(c2nc(C(=O)O)ccc2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: OC(=O)c1cccc(n1)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C13H18N2O3/c1-12(2)7-15(8-13(12,3)18)10-6-4-5-9(14-10)11(16)17/h4-6,18H,7-8H2,1-3H3,(H,16,17)/t13-/m0/s1
• InChIKey: UHKYCZNLLJRGLD-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.7268095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.024006795
• LogD (pH = 7.4): -0.5934933
• Log P: -0.007367793
• 摩尔折射率: 67.7838 cm^3
• 极化性: 25.716724 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: 0.61
• LOG S: -1.55
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2