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

• ChemBase编号: 847551
• 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)CCc1cn(nc1)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)CCc1cnn(c1)C)C
• InChI: InChI=1S/C17H24N4O4/c1-19-11-12(10-18-19)3-4-14(22)21-7-5-17(6-8-21)13(16(24)25)9-15(23)20(17)2/h10-11,13H,3-9H2,1-2H3,(H,24,25)
• InChIKey: XVCQXPSLONVERM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.184303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4291222
• LogD (pH = 7.4): -4.138825
• Log P: -1.0930436
• 摩尔折射率: 101.0787 cm^3
• 极化性: 34.415962 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