8-[2-(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 467138
• 分子式: C16H23ClN4O2
• 平均质量: 338.83242
• 单一同位素质量: 338.15095368
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)Cn1cc(c(n1)C)Cl
• InChI: InChI=1S/C16H23ClN4O2/c1-3-19-11-16(8-14(19)22)4-6-20(7-5-16)15(23)10-21-9-13(17)12(2)18-21/h9H,3-8,10-11H2,1-2H3
• InChIKey: GCGQGLUDOSYXNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-2-ethyl-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): 0.05155632
• LogD (pH = 7.4): 0.051694416
• Log P: 0.051696178
• 摩尔折射率: 99.3676 cm^3
• 极化性: 33.926273 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: 1.73
• LOG S: -3.15
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3