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

• ChemBase编号: 692941
• 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)CCCc1c[nH]nc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)CCCc1c[nH]nc1)C
• InChI: InChI=1S/C17H24N4O4/c1-20-15(23)9-13(16(24)25)17(20)5-7-21(8-6-17)14(22)4-2-3-12-10-18-19-11-12/h10-11,13H,2-9H2,1H3,(H,18,19)(H,24,25)
• InChIKey: BXQXTMALHSMIKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2212315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0734816
• LogD (pH = 7.4): -3.792933
• Log P: -0.77215093
• 摩尔折射率: 90.4637 cm^3
• 极化性: 34.492577 Å^3
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.07
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 5