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

• ChemBase编号: 452661
• 分子式: C13H12N4O3S
• 平均质量: 304.32438
• 单一同位素质量: 304.06301126
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1nc(sc1)c1nccnc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)Cc1csc(n1)c1cnccn1
• InChI: InChI=1S/C13H12N4O3S/c18-11-3-8(13(19)20)5-17(11)6-9-7-21-12(16-9)10-4-14-1-2-15-10/h1-2,4,7-8H,3,5-6H2,(H,19,20)
• InChIKey: SRXXPWNVPXMRPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.055207
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9938606
• LogD (pH = 7.4): -3.6638439
• Log P: -0.53726774
• 摩尔折射率: 82.9551 cm^3
• 极化性: 28.766203 Å^3
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.45
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 4