N-ethyl-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 643037
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)CC2(C1)CCCC2)CC(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CN1CC2(CC1=O)CCCC2)CCn1cccn1
• InChI: InChI=1S/C17H26N4O2/c1-2-19(10-11-21-9-5-8-18-21)16(23)13-20-14-17(12-15(20)22)6-3-4-7-17/h5,8-9H,2-4,6-7,10-14H2,1H3
• InChIKey: GITSRSUJFDCYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: N-ethyl-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: N-ethyl-2-(3-oxo-2-azaspiro[4.4]non-2-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.464716
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5171009
• LogD (pH = 7.4): 0.5172319
• Log P: 0.5172336
• 摩尔折射率: 98.8653 cm^3
• 极化性: 33.89575 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6