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

• ChemBase编号: 326513
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)CC2(C1)CCCC2)CC(=O)N(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)CN1CC2(CC1=O)CCCC2)C)C
• InChI: InChI=1S/C18H28N4O3/c1-13(2)8-14-19-15(25-20-14)10-21(3)17(24)11-22-12-18(9-16(22)23)6-4-5-7-18/h13H,4-12H2,1-3H3
• InChIKey: VDZLAINRDMESRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.426956
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6638086
• LogD (pH = 7.4): 1.6638087
• Log P: 1.6638087
• 摩尔折射率: 94.0809 cm^3
• 极化性: 35.838837 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.19
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6