2-[(2-methylpyrrolidin-1-yl)sulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 390289
• 分子式: C13H18N2O4S2
• 平均质量: 330.42302
• 单一同位素质量: 330.07079907
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1C(CCC1)C
• Canonical SMILES: CC1CCCN1S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C13H18N2O4S2/c1-8-3-2-6-15(8)21(18,19)13-11(12(16)17)9-4-5-14-7-10(9)20-13/h8,14H,2-7H2,1H3,(H,16,17)
• InChIKey: QZOHCBVMTAOBFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methylpyrrolidin-1-yl)sulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-(2-methylpyrrolidin-1-ylsulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-[(2-methylpyrrolidin-1-yl)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8389204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2872221
• LogD (pH = 7.4): -1.3758985
• Log P: -1.2880306
• 摩尔折射率: 79.8327 cm^3
• 极化性: 31.485674 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.18
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2