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

• ChemBase编号: 605825
• 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)CCn1nc(cc1C)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)CCn1nc(cc1C)C)C(=O)O
• InChI: InChI=1S/C17H24N4O4/c1-11-9-12(2)21(19-11)6-3-15(23)20-7-4-17(5-8-20)13(16(24)25)10-14(22)18-17/h9,13H,3-8,10H2,1-2H3,(H,18,22)(H,24,25)
• InChIKey: TYOPYLYNHAGWLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1677194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.772853
• LogD (pH = 7.4): -4.4540405
• Log P: -1.6951598
• 摩尔折射率: 100.7986 cm^3
• 极化性: 34.342937 Å^3
• 极化表面积: 104.53 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: 2
• Log P: -0.58
• LOG S: -2.56
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4