1-[2-(3-methylthiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 436934
• 分子式: C12H15NO3S
• 平均质量: 253.3174
• 单一同位素质量: 253.07726435
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCc1c(ccs1)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCc1sccc1C
• InChI: InChI=1S/C12H15NO3S/c1-8-3-5-17-10(8)2-4-13-7-9(12(15)16)6-11(13)14/h3,5,9H,2,4,6-7H2,1H3,(H,15,16)
• InChIKey: KPFQNHFRLLDWOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.73629
• LogD (pH = 7.4): -1.0332159
• Log P: 1.4621558
• 摩尔折射率: 64.6496 cm^3
• 极化性: 24.698946 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.8638897
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.09
• LOG S: -2.83
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3