4-[N-methyl-1-(1-methyl-4-sulfamoyl-1H-pyrrol-2-yl)formamido]butanoic acid

• ChemBase编号: 271563
• 分子式: C11H17N3O5S
• 平均质量: 303.33478
• 单一同位素质量: 303.08889166
• SMILES: c1(S(=O)(=O)N)cc(n(c1)C)C(=O)N(CCCC(=O)O)C
• Canonical SMILES: OC(=O)CCCN(C(=O)c1cc(cn1C)S(=O)(=O)N)C
• InChI: InChI=1S/C11H17N3O5S/c1-13(5-3-4-10(15)16)11(17)9-6-8(7-14(9)2)20(12,18)19/h6-7H,3-5H2,1-2H3,(H,15,16)(H2,12,18,19)
• InChIKey: HLMTZNCQEDXPJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[N-methyl-1-(1-methyl-4-sulfamoyl-1H-pyrrol-2-yl)formamido]butanoic acid
• IUPAC传统名: 4-[N-methyl-1-(1-methyl-4-sulfamoylpyrrol-2-yl)formamido]butanoic acid
• 别名: 4-[N-methyl-1-(1-methyl-4-sulfamoyl-1H-pyrrol-2-yl)formamido]butanoic acid

登记号

• MDL号: MFCD13554237
• PubChem SID: 164327473
• PubChem CID: 43169980

理论计算性质

• Acid pKa: 3.7228627
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6722615
• LogD (pH = 7.4): -4.1930685
• Log P: -0.89551246
• 摩尔折射率: 72.1597 cm^3
• 极化性: 27.851711 Å^3
• 极化表面积: 122.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 173 - 175°C
• 疏水性(logP): -1.057

产品相关信息

• 纯度: 95%