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

• ChemBase编号: 370619
• 分子式: C13H18N2O5S2
• 平均质量: 346.42242
• 单一同位素质量: 346.06571369
• SMILES: c1(S(=O)(=O)N2CC(CC2)CO)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OCC1CCN(C1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C13H18N2O5S2/c16-7-8-2-4-15(6-8)22(19,20)13-11(12(17)18)9-1-3-14-5-10(9)21-13/h8,14,16H,1-7H2,(H,17,18)
• InChIKey: IDNDTOFXOZPYCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[3-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[3-(hydroxymethyl)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: 3
• LogD (pH = 5.5): -2.7339473
• LogD (pH = 7.4): -2.8225348
• Log P: -2.734757
• 摩尔折射率: 81.7154 cm^3
• 极化性: 32.169464 Å^3
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.95
• LOG S: -0.92
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 3