4-[3-(pyrrolidine-1-sulfonyl)thiophene-2-carbonyl]piperazine-2-carboxylic acid

• ChemBase编号: 682334
• 分子式: C14H19N3O5S2
• 平均质量: 373.44776
• 单一同位素质量: 373.07661272
• SMILES: S(=O)(=O)(c1c(C(=O)N2CC(C(=O)O)NCC2)scc1)N1CCCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1sccc1S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H19N3O5S2/c18-13(16-7-4-15-10(9-16)14(19)20)12-11(3-8-23-12)24(21,22)17-5-1-2-6-17/h3,8,10,15H,1-2,4-7,9H2,(H,19,20)
• InChIKey: CTCZIVYJZULFJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(pyrrolidine-1-sulfonyl)thiophene-2-carbonyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[3-(pyrrolidine-1-sulfonyl)thiophene-2-carbonyl]piperazine-2-carboxylic acid
• 别名: 4-{[3-(pyrrolidin-1-ylsulfonyl)-2-thienyl]carbonyl}piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.8367238
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6727998
• LogD (pH = 7.4): -2.790853
• Log P: -2.6713092
• 摩尔折射率: 87.8973 cm^3
• 极化性: 34.514366 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.54
• LOG S: -4.84
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 3