8-(4-ethyl-5-methylthiophene-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 507294
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: c1(C(=O)N2CCC3(C(C(=O)O)CC(=O)N3)CC2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C17H22N2O4S/c1-3-11-10(2)24-9-12(11)15(21)19-6-4-17(5-7-19)13(16(22)23)8-14(20)18-17/h9,13H,3-8H2,1-2H3,(H,18,20)(H,22,23)
• InChIKey: HHBHKJWENDYICE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-ethyl-5-methylthiophene-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(4-ethyl-5-methylthiophene-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.353172
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.040026635
• LogD (pH = 7.4): -1.7086757
• Log P: 1.214979
• 摩尔折射率: 90.4305 cm^3
• 极化性: 34.143154 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.2
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3