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

• ChemBase编号: 543417
• 分子式: C17H22N2O6
• 平均质量: 350.36638
• 单一同位素质量: 350.14778643
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1oc(cc1)OCC)CC2
• Canonical SMILES: CCOc1ccc(o1)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C17H22N2O6/c1-3-24-14-5-4-12(25-14)15(21)19-8-6-17(7-9-19)11(16(22)23)10-13(20)18(17)2/h4-5,11H,3,6-10H2,1-2H3,(H,22,23)
• InChIKey: NXUVAZQZUHHILY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethoxyfuran-2-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(5-ethoxyfuran-2-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(5-ethoxy-2-furoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.10097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0097828
• LogD (pH = 7.4): -3.695294
• Log P: -0.5969633
• 摩尔折射率: 86.3789 cm^3
• 极化性: 33.258015 Å^3
• 极化表面积: 100.29 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: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.8
• 极化表面积: 100.29 Å^2
• 可自由旋转的化学键: 4