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

• ChemBase编号: 577527
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c(n(nc1)C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cnn(c1C)C)C
• InChI: InChI=1S/C16H24N4O3/c1-11-12(9-17-19(11)3)10-20-6-4-16(5-7-20)13(15(22)23)8-14(21)18(16)2/h9,13H,4-8,10H2,1-3H3,(H,22,23)
• InChIKey: UUPVPIUYUJWGFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.583822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4044383
• LogD (pH = 7.4): -3.4474335
• Log P: -3.4028604
• 摩尔折射率: 97.2469 cm^3
• 极化性: 32.757397 Å^3
• 极化表面积: 78.67 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: 1
• Log P: -0.27
• LOG S: -2.62
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3