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

• ChemBase编号: 430622
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)Cc1c([nH]nc1C)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)Cc1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C16H22N4O4/c1-9-11(10(2)19-18-9)7-14(22)20-5-3-16(4-6-20)12(15(23)24)8-13(21)17-16/h12H,3-8H2,1-2H3,(H,17,21)(H,18,19)(H,23,24)
• InChIKey: FQZRHGCXCDKCHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.041711
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1216888
• LogD (pH = 7.4): -4.7450905
• Log P: -1.9724941
• 摩尔折射率: 86.1062 cm^3
• 极化性: 32.51535 Å^3
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.03
• LOG S: -2.07
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 3