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

• ChemBase编号: 653209
• 分子式: C15H22N2O5S2
• 平均质量: 374.47558
• 单一同位素质量: 374.09701381
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1C(COCC)CCC1
• Canonical SMILES: CCOCC1CCCN1S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H22N2O5S2/c1-2-22-9-10-4-3-7-17(10)24(20,21)15-13(14(18)19)11-5-6-16-8-12(11)23-15/h10,16H,2-9H2,1H3,(H,18,19)
• InChIKey: OQPKBIKTIICRKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8388972
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3341967
• LogD (pH = 7.4): -1.4229442
• Log P: -1.3350043
• 摩尔折射率: 90.8762 cm^3
• 极化性: 35.87854 Å^3
• 极化表面积: 95.94 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: 2
• Log P: 0.44
• LOG S: -2.31
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5