3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 453865
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(CC(=O)N2CCC3(CC2)CCN(C(=O)CC3)C)c([nH]nc1C)C
• Canonical SMILES: CN1CCC2(CCC1=O)CCN(CC2)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H28N4O2/c1-13-15(14(2)20-19-13)12-17(24)22-10-7-18(8-11-22)5-4-16(23)21(3)9-6-18/h4-12H2,1-3H3,(H,19,20)
• InChIKey: QOTOJCZZWIHIBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 15.111213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.056644984
• LogD (pH = 7.4): 0.059684753
• Log P: 0.059723653
• 摩尔折射率: 94.3269 cm^3
• 极化性: 35.574356 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.38
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2