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

• ChemBase编号: 319161
• 分子式: C12H15ClN2O3
• 平均质量: 270.7121
• 单一同位素质量: 270.07712003
• SMILES: N1(c2ncc(C(=O)O)cc2Cl)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)c1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C12H15ClN2O3/c1-7-5-15(6-12(7,2)18)10-9(13)3-8(4-14-10)11(16)17/h3-4,7,18H,5-6H2,1-2H3,(H,16,17)/t7-,12+/m1/s1
• InChIKey: WJGGNOSNBHZNMC-KRTXAFLBSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 5-chloro-6-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid
• 别名: 5-chloro-6-[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.9852936
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.028013453
• LogD (pH = 7.4): -1.5261372
• Log P: 1.3858744
• 摩尔折射率: 68.6177 cm^3
• 极化性: 25.831985 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: 2.13
• LOG S: -2.99
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2