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

• ChemBase编号: 586157
• 分子式: C14H17ClN2O3
• 平均质量: 296.74938
• 单一同位素质量: 296.09277009
• SMILES: N1(c2ncc(C(=O)O)cc2Cl)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)c1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C14H17ClN2O3/c1-8-6-17(7-14(8,20)10-2-3-10)12-11(15)4-9(5-16-12)13(18)19/h4-5,8,10,20H,2-3,6-7H2,1H3,(H,18,19)/t8-,14+/m1/s1
• InChIKey: LQWYLNRPGLAQMK-CLAHSXSESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9852169
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45177907
• LogD (pH = 7.4): -1.1023707
• Log P: 1.8097397
• 摩尔折射率: 75.8111 cm^3
• 极化性: 28.773224 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: 2.5
• LOG S: -3.5
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3