N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}acetamide

• ChemBase编号: 503335
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)CC2(C1)CCCC2)CC(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)CN1CC2(CC1=O)CCCC2)Cc1noc(n1)C
• InChI: InChI=1S/C16H24N4O3/c1-3-19(9-13-17-12(2)23-18-13)15(22)10-20-11-16(8-14(20)21)6-4-5-7-16/h3-11H2,1-2H3
• InChIKey: BNVMMIPXZMFUHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}acetamide
• IUPAC传统名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}acetamide
• 别名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-oxo-2-azaspiro[4.4]non-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.400776
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6364528
• LogD (pH = 7.4): 0.6364529
• Log P: 0.6364529
• 摩尔折射率: 85.053 cm^3
• 极化性: 32.179115 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.24
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5