N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}acetamide

• ChemBase编号: 788733
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)CC(=O)Nc1cn(nc1C)C
• InChI: InChI=1S/C17H27N5O2/c1-4-22-12-17(9-16(22)24)5-7-21(8-6-17)11-15(23)18-14-10-20(3)19-13(14)2/h10H,4-9,11-12H2,1-3H3,(H,18,23)
• InChIKey: ZNYZBQYLWREINT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}acetamide
• IUPAC传统名: N-(1,3-dimethylpyrazol-4-yl)-2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.327716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8757707
• LogD (pH = 7.4): -0.642315
• Log P: -0.54153246
• 摩尔折射率: 105.1546 cm^3
• 极化性: 35.258396 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.41
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4