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

• ChemBase编号: 411157
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1cc(sc1)CC)CC2
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C17H22N2O4S/c1-3-12-8-11(10-24-12)15(21)19-6-4-17(5-7-19)13(16(22)23)9-14(20)18(17)2/h8,10,13H,3-7,9H2,1-2H3,(H,22,23)
• InChIKey: QDIGJXJGIBTUMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4187884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18904223
• LogD (pH = 7.4): -1.9482157
• Log P: 0.9252338
• 摩尔折射率: 90.209 cm^3
• 极化性: 34.222664 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 1.11
• LOG S: -2.7
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3