8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione

• ChemBase编号: 343830
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: N1(C(=O)CC2(CC1=O)CCCC2)Cc1nc(on1)C
• Canonical SMILES: O=C1CC2(CCCC2)CC(=O)N1Cc1noc(n1)C
• InChI: InChI=1S/C13H17N3O3/c1-9-14-10(15-19-9)8-16-11(17)6-13(7-12(16)18)4-2-3-5-13/h2-8H2,1H3
• InChIKey: ANIHEZBAMHYAOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione
• IUPAC传统名: 8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione
• 别名: 8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9370046
• LogD (pH = 7.4): 0.9370046
• Log P: 0.9370046
• 摩尔折射率: 67.3827 cm^3
• 极化性: 25.539946 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.45
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 2