N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-{3-oxo-2-azaspiro[4.5]decan-2-yl}acetamide

• ChemBase编号: 819621
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)CC2(C1)CCCCC2)CC(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)CN1CC2(CC1=O)CCCCC2
• InChI: InChI=1S/C18H28N4O2/c1-20(9-6-15-11-19-21(2)12-15)17(24)13-22-14-18(10-16(22)23)7-4-3-5-8-18/h11-12H,3-10,13-14H2,1-2H3
• InChIKey: GOQQGZCJVFKJGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-{3-oxo-2-azaspiro[4.5]decan-2-yl}acetamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-{3-oxo-2-azaspiro[4.5]decan-2-yl}acetamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(3-oxo-2-azaspiro[4.5]dec-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.509003
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8163057
• LogD (pH = 7.4): 0.8164064
• Log P: 0.81640774
• 摩尔折射率: 103.9963 cm^3
• 极化性: 35.65202 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.48
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5