8-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 571446
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)Cn1c(ncc1)CC)CC2
• Canonical SMILES: CCc1nccn1CC(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C17H24N4O4/c1-3-13-18-6-9-21(13)11-15(23)20-7-4-17(5-8-20)12(16(24)25)10-14(22)19(17)2/h6,9,12H,3-5,7-8,10-11H2,1-2H3,(H,24,25)
• InChIKey: UPUIEAODUBKIKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[2-(2-ethylimidazol-1-yl)acetyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(2-ethyl-1H-imidazol-1-yl)acetyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.08518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4915166
• LogD (pH = 7.4): -2.928651
• Log P: -2.5184088
• 摩尔折射率: 89.2704 cm^3
• 极化性: 34.4249 Å^3
• 极化表面积: 95.74 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: 1
• Log P: -0.38
• LOG S: -2.73
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4