2-({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)sulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 632539
• 分子式: C14H20N2O5S2
• 平均质量: 360.449
• 单一同位素质量: 360.08136375
• SMILES: c1(S(=O)(=O)N(CC2(CC2)CO)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OCC1(CC1)CN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C14H20N2O5S2/c1-16(7-14(8-17)3-4-14)23(20,21)13-11(12(18)19)9-2-5-15-6-10(9)22-13/h15,17H,2-8H2,1H3,(H,18,19)
• InChIKey: OPLVGJNXLUQGHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)sulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)sulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[{[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8390205
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2317898
• LogD (pH = 7.4): -2.3202786
• Log P: -2.232601
• 摩尔折射率: 85.9877 cm^3
• 极化性: 33.98885 Å^3
• 极化表面积: 106.94 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: 6
• 质子供体: 3
• Log P: -0.45
• LOG S: -1.44
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5