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

• ChemBase编号: 482559
• 分子式: C12H16N2O3S
• 平均质量: 268.33204
• 单一同位素质量: 268.08816338
• SMILES: c1(sc(nc1CC)C)CN1C(=O)CC(C1)C(=O)O
• Canonical SMILES: CCc1nc(sc1CN1CC(CC1=O)C(=O)O)C
• InChI: InChI=1S/C12H16N2O3S/c1-3-9-10(18-7(2)13-9)6-14-5-8(12(16)17)4-11(14)15/h8H,3-6H2,1-2H3,(H,16,17)
• InChIKey: MFXAJXJPRIDFTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.562359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5406254
• LogD (pH = 7.4): -2.305707
• Log P: 0.3095876
• 摩尔折射率: 66.5047 cm^3
• 极化性: 25.62274 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: 1.21
• LOG S: -2.19
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4