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

• ChemBase编号: 724184
• 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([nH]nc1C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H24N4O3/c1-10-12(11(2)18-17-10)9-20-6-4-16(5-7-20)13(15(22)23)8-14(21)19(16)3/h13H,4-9H2,1-3H3,(H,17,18)(H,22,23)
• InChIKey: PVDUJRBERBLSHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(3,5-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: 3.5490236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.39882
• LogD (pH = 7.4): -3.429269
• Log P: -3.3970137
• 摩尔折射率: 86.6224 cm^3
• 极化性: 32.757874 Å^3
• 极化表面积: 89.53 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: 2
• Log P: 0.34
• LOG S: -3.14
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3