8-[(4-ethoxyphenyl)carbamoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 851149
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)Nc1ccc(cc1)OCC)CC2
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C19H25N3O5/c1-3-27-14-6-4-13(5-7-14)20-18(26)22-10-8-19(9-11-22)15(17(24)25)12-16(23)21(19)2/h4-7,15H,3,8-12H2,1-2H3,(H,20,26)(H,24,25)
• InChIKey: QRQHJPSWJKQQGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-ethoxyphenyl)carbamoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(4-ethoxyphenyl)carbamoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[(4-ethoxyphenyl)amino]carbonyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.000768
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2017237
• LogD (pH = 7.4): -2.8516076
• Log P: 0.30702358
• 摩尔折射率: 99.196 cm^3
• 极化性: 37.62304 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.66
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4