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

• ChemBase编号: 492456
• 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(CC1)COC
• Canonical SMILES: COCC1(CC1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H20N2O5S2/c1-21-8-14(3-4-14)7-16-23(19,20)13-11(12(17)18)9-2-5-15-6-10(9)22-13/h15-16H,2-8H2,1H3,(H,17,18)
• InChIKey: GWEUREAZRVLBIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8395028
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8123585
• LogD (pH = 7.4): -1.9128149
• Log P: -1.8130618
• 摩尔折射率: 85.8422 cm^3
• 极化性: 34.05658 Å^3
• 极化表面积: 104.73 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: 6
• 质子供体: 3
• Log P: -0.27
• LOG S: -1.6
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 6