5-oxo-1-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 583690
• 分子式: C15H15N3O3S
• 平均质量: 317.3629
• 单一同位素质量: 317.08341236
• SMILES: c1(nc(cs1)CCN1C(=O)CC(C1)C(=O)O)c1cnccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C15H15N3O3S/c19-13-6-11(15(20)21)8-18(13)5-3-12-9-22-14(17-12)10-2-1-4-16-7-10/h1-2,4,7,9,11H,3,5-6,8H2,(H,20,21)
• InChIKey: LVKLVKSGGFSICA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.6154428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5305233
• LogD (pH = 7.4): -2.2859387
• Log P: 0.15120415
• 摩尔折射率: 90.1834 cm^3
• 极化性: 31.426437 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.23
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 5