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

• ChemBase编号: 762643
• 分子式: C12H15ClN2O3
• 平均质量: 270.7121
• 单一同位素质量: 270.07712003
• SMILES: n1c(C(=O)O)c(ccc1N1C[C@@]([C@@H](C1)C)(O)C)Cl
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)c1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C12H15ClN2O3/c1-7-5-15(6-12(7,2)18)9-4-3-8(13)10(14-9)11(16)17/h3-4,7,18H,5-6H2,1-2H3,(H,16,17)/t7-,12+/m1/s1
• InChIKey: FMDZKDZOXOMCJN-KRTXAFLBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46245742
• LogD (pH = 7.4): -1.018084
• Log P: 0.88403845
• 摩尔折射率: 68.2457 cm^3
• 极化性: 25.839508 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
• Acid pKa: 1.2054302

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -1.68
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2