2-(2,2-dimethylpropanamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid

• ChemBase编号: 234471
• 分子式: C13H17NO3S
• 平均质量: 267.34398
• 单一同位素质量: 267.09291441
• SMILES: c1(c(c2c(s1)CCC2)C(=O)O)NC(=O)C(C)(C)C
• Canonical SMILES: OC(=O)c1c(sc2c1CCC2)NC(=O)C(C)(C)C
• InChI: InChI=1S/C13H17NO3S/c1-13(2,3)12(17)14-10-9(11(15)16)7-5-4-6-8(7)18-10/h4-6H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: KKNJRZRZFPXFTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• IUPAC传统名: 2-(2,2-dimethylpropanamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• 别名: 2-[(2,2-dimethylpropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

登记号

• MDL号: MFCD06357376
• PubChem SID: 164290381
• PubChem CID: 3764936

理论计算性质

• Acid pKa: 3.7460694
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.650342
• LogD (pH = 7.4): 1.1182553
• Log P: 4.4046383
• 摩尔折射率: 70.9646 cm^3
• 极化性: 26.438133 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.873

产品相关信息

• 纯度: 95%