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

• ChemBase编号: 628126
• 分子式: C16H16N2O3S
• 平均质量: 316.37484
• 单一同位素质量: 316.08816338
• SMILES: n1c(sc(c1C)CN1C(=O)CC(C1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)Cc1sc(nc1C)c1ccccc1
• InChI: InChI=1S/C16H16N2O3S/c1-10-13(9-18-8-12(16(20)21)7-14(18)19)22-15(17-10)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,20,21)
• InChIKey: WWEKKFSJEDCVMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.50893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6576387
• LogD (pH = 7.4): -1.1111627
• Log P: 1.6945645
• 摩尔折射率: 92.5387 cm^3
• 极化性: 32.204647 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: 2.28
• LOG S: -3.46
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4