1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 661286
• 分子式: C11H15N3O3S
• 平均质量: 269.3201
• 单一同位素质量: 269.08341236
• SMILES: c1(n(ccn1)C)SCCN1C(=O)CC(C(=O)O)C1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCSc1nccn1C
• InChI: InChI=1S/C11H15N3O3S/c1-13-3-2-12-11(13)18-5-4-14-7-8(10(16)17)6-9(14)15/h2-3,8H,4-7H2,1H3,(H,16,17)
• InChIKey: ICKFFDXITLTCBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.623803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5849222
• LogD (pH = 7.4): -3.1022186
• Log P: -1.1566434
• 摩尔折射率: 67.6164 cm^3
• 极化性: 25.952888 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.0
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5