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

• ChemBase编号: 795420
• 分子式: C12H16N2O5S2
• 平均质量: 332.39584
• 单一同位素质量: 332.05006362
• SMILES: c1(S(=O)(=O)N2C[C@H](CC2)O)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: O[C@H]1CCN(C1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C12H16N2O5S2/c15-7-2-4-14(6-7)21(18,19)12-10(11(16)17)8-1-3-13-5-9(8)20-12/h7,13,15H,1-6H2,(H,16,17)/t7-/m0/s1
• InChIKey: NPQWXGGEXYGGSE-ZETCQYMHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8389482
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.851495
• LogD (pH = 7.4): -2.9401457
• Log P: -2.852304
• 摩尔折射率: 76.7318 cm^3
• 极化性: 30.352623 Å^3
• 极化表面积: 106.94 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: 6
• 质子供体: 3
• Log P: -1.26
• LOG S: -0.55
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 2