1-methyl-8-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 373480
• 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)CCc1n(ncc1)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)CCc1ccnn1C)C
• InChI: InChI=1S/C17H24N4O4/c1-19-15(23)11-13(16(24)25)17(19)6-9-21(10-7-17)14(22)4-3-12-5-8-18-20(12)2/h5,8,13H,3-4,6-7,9-11H2,1-2H3,(H,24,25)
• InChIKey: HERIASGJQYKHGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-[3-(2-methylpyrazol-3-yl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.264701
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5889516
• LogD (pH = 7.4): -4.319033
• Log P: -1.3289499
• 摩尔折射率: 101.1102 cm^3
• 极化性: 34.416344 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: -0.53
• LOG S: -2.6
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4