3-({3-carbamoyl-4H,5H,6H-cyclopenta[b]thiophen-2-yl}carbamoyl)propanoic acid

• ChemBase编号: 231473
• 分子式: C12H14N2O4S
• 平均质量: 282.31556
• 单一同位素质量: 282.06742794
• SMILES: c1(c(c2c(s1)CCC2)C(=O)N)NC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)Nc1sc2c(c1C(=O)N)CCC2
• InChI: InChI=1S/C12H14N2O4S/c13-11(18)10-6-2-1-3-7(6)19-12(10)14-8(15)4-5-9(16)17/h1-5H2,(H2,13,18)(H,14,15)(H,16,17)
• InChIKey: MYHMYWHHVFPELS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-carbamoyl-4H,5H,6H-cyclopenta[b]thiophen-2-yl}carbamoyl)propanoic acid
• IUPAC传统名: 3-({3-carbamoyl-4H,5H,6H-cyclopenta[b]thiophen-2-yl}carbamoyl)propanoic acid
• 别名: N-(3-Carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-succinamic acid

登记号

• MDL号: MFCD02254174
• PubChem SID: 164287383
• PubChem CID: 4983110

理论计算性质

• Acid pKa: 4.2504015
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.35191032
• LogD (pH = 7.4): -1.3758681
• Log P: 1.6230221
• 摩尔折射率: 69.9777 cm^3
• 极化性: 25.741705 Å^3
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 231 - 233°C
• 疏水性(logP): 0.909

产品相关信息

• 纯度: 95%