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

• ChemBase编号: 655425
• 分子式: C15H21N3O5S2
• 平均质量: 387.47434
• 单一同位素质量: 387.09226279
• SMILES: c1(S(=O)(=O)N2CC(C(=O)NCC)CC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CCNC(=O)C1CCN(C1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H21N3O5S2/c1-2-17-13(19)9-4-6-18(8-9)25(22,23)15-12(14(20)21)10-3-5-16-7-11(10)24-15/h9,16H,2-8H2,1H3,(H,17,19)(H,20,21)
• InChIKey: QSXOZDIBJFWPIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(ethylcarbamoyl)pyrrolidin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[3-(ethylcarbamoyl)pyrrolidin-1-ylsulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({3-[(ethylamino)carbonyl]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: 2.8389816
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5516047
• LogD (pH = 7.4): -2.6402035
• Log P: -2.5524144
• 摩尔折射率: 92.9673 cm^3
• 极化性: 36.438046 Å^3
• 极化表面积: 115.81 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: 3
• Log P: -0.68
• LOG S: -2.75
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 4