2-ethyl-8-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 780843
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C18H28N4O2/c1-5-20-12-18(10-16(20)23)6-8-21(9-7-18)17(24)11-22-15(4)13(2)14(3)19-22/h5-12H2,1-4H3
• InChIKey: QSYGDGUWIRFPGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[2-(trimethylpyrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.15838607
• LogD (pH = 7.4): 0.16060583
• Log P: 0.16063422
• 摩尔折射率: 104.7537 cm^3
• 极化性: 35.500145 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.08
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3