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

• ChemBase编号: 387680
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)CCc1n[nH]c(c1C)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)CCc1n[nH]c(c1C)C)C(=O)O
• InChI: InChI=1S/C17H24N4O4/c1-10-11(2)19-20-13(10)3-4-15(23)21-7-5-17(6-8-21)12(16(24)25)9-14(22)18-17/h12H,3-9H2,1-2H3,(H,18,22)(H,19,20)(H,24,25)
• InChIKey: QHFPHXXRDXPETD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.09544
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2809732
• LogD (pH = 7.4): -3.9611907
• Log P: -0.9600616
• 摩尔折射率: 90.7331 cm^3
• 极化性: 34.344604 Å^3
• 极化表面积: 115.39 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: 3
• Log P: -0.52
• LOG S: -2.61
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 4