2-[(cyclopropylmethyl)(propyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 590820
• 分子式: C15H22N2O4S2
• 平均质量: 358.47618
• 单一同位素质量: 358.10209919
• SMILES: c1(S(=O)(=O)N(CC2CC2)CCC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CCCN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)CC1CC1
• InChI: InChI=1S/C15H22N2O4S2/c1-2-7-17(9-10-3-4-10)23(20,21)15-13(14(18)19)11-5-6-16-8-12(11)22-15/h10,16H,2-9H2,1H3,(H,18,19)
• InChIKey: DHRUWAHIJOFTQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)(propyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[cyclopropylmethyl(propyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(cyclopropylmethyl)(propyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8389697
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44968808
• LogD (pH = 7.4): -0.5382729
• Log P: -0.45049778
• 摩尔折射率: 89.0875 cm^3
• 极化性: 35.13525 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.27
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6