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

• ChemBase编号: 422715
• 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(N(C(=O)C)C)CC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CC(=O)N(C1CCN(C1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C15H21N3O5S2/c1-9(19)17(2)10-4-6-18(8-10)25(22,23)15-13(14(20)21)11-3-5-16-7-12(11)24-15/h10,16H,3-8H2,1-2H3,(H,20,21)
• InChIKey: IPBWFAHMJNFIER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(N-methylacetamido)pyrrolidin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[3-(N-methylacetamido)pyrrolidin-1-ylsulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({3-[acetyl(methyl)amino]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: 2.8389883
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9158545
• LogD (pH = 7.4): -3.0044768
• Log P: -2.916664
• 摩尔折射率: 92.7298 cm^3
• 极化性: 36.438046 Å^3
• 极化表面积: 107.02 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: 2
• Log P: -0.91
• LOG S: -2.56
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 3