1-[5-(oxolan-2-yl)thiophene-2-amido]cyclopentane-1-carboxylic acid

• ChemBase编号: 827775
• 分子式: C15H19NO4S
• 平均质量: 309.38066
• 单一同位素质量: 309.10347909
• SMILES: s1c(C(=O)NC2(C(=O)O)CCCC2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NC1(CCCC1)C(=O)O
• InChI: InChI=1S/C15H19NO4S/c17-13(16-15(14(18)19)7-1-2-8-15)12-6-5-11(21-12)10-4-3-9-20-10/h5-6,10H,1-4,7-9H2,(H,16,17)(H,18,19)
• InChIKey: RVVWRRIQRIDLKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(oxolan-2-yl)thiophene-2-amido]cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-[5-(oxolan-2-yl)thiophene-2-amido]cyclopentane-1-carboxylic acid
• 别名: 1-({[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}amino)cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.710536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70642763
• LogD (pH = 7.4): -0.8061419
• Log P: 2.4950566
• 摩尔折射率: 78.023 cm^3
• 极化性: 30.09766 Å^3
• 极化表面积: 75.63 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: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.54
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4