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

• ChemBase编号: 500275
• 分子式: C13H18N2O5S2
• 平均质量: 346.42242
• 单一同位素质量: 346.06571369
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C13H18N2O5S2/c16-7-8-2-1-5-15(8)22(19,20)13-11(12(17)18)9-3-4-14-6-10(9)21-13/h8,14,16H,1-7H2,(H,17,18)/t8-/m0/s1
• InChIKey: QAPOQAFKKSWURV-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(2S)-2-(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: 2.8388972
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3341312
• LogD (pH = 7.4): -2.4228785
• Log P: -2.3349388
• 摩尔折射率: 81.3764 cm^3
• 极化性: 32.16946 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: -0.73
• LOG S: -1.1
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 3