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

• ChemBase编号: 449550
• 分子式: C15H14N2O3S
• 平均质量: 302.34826
• 单一同位素质量: 302.07251332
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1nc(sc1)c1ccccc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C15H14N2O3S/c18-13-6-11(15(19)20)7-17(13)8-12-9-21-14(16-12)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,19,20)
• InChIKey: HUTUPESTFWXJDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.310963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29261407
• LogD (pH = 7.4): -1.4466733
• Log P: 1.5122268
• 摩尔折射率: 87.6409 cm^3
• 极化性: 30.450977 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.97
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4