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

• ChemBase编号: 444025
• 分子式: C14H20N2O5S2
• 平均质量: 360.449
• 单一同位素质量: 360.08136375
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H20N2O5S2/c17-8-14(3-1-4-14)7-16-23(20,21)13-11(12(18)19)9-2-5-15-6-10(9)22-13/h15-17H,1-8H2,(H,18,19)
• InChIKey: YRNRJBJDLZYYJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.34
• LOG S: -1.54
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 4

JChem

• 摩尔折射率: 85.692 cm^3
• 极化性: 33.988873 Å^3
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 2.8395028
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.0109162
• LogD (pH = 7.4): -2.1113727
• Log P: -2.0116198