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

• ChemBase编号: 638144
• 分子式: C14H20N2O5S2
• 平均质量: 360.449
• 单一同位素质量: 360.08136375
• SMILES: c1(S(=O)(=O)N2CC(CC2)COC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: COCC1CCN(C1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H20N2O5S2/c1-21-8-9-3-5-16(7-9)23(19,20)14-12(13(17)18)10-2-4-15-6-11(10)22-14/h9,15H,2-8H2,1H3,(H,17,18)
• InChIKey: CYEUGPZGVXKLCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[3-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[3-(methoxymethyl)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: 2.838969
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0908208
• LogD (pH = 7.4): -2.1794083
• Log P: -2.0916305
• 摩尔折射率: 86.4666 cm^3
• 极化性: 34.056553 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.32
• LOG S: -1.55
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4