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

• ChemBase编号: 413668
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: N1(C(=O)CC2(CC1=O)CCCC2)Cc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CN1C(=O)CC2(CC1=O)CCCC2
• InChI: InChI=1S/C14H19N3O3/c1-2-10-15-16-11(20-10)9-17-12(18)7-14(8-13(17)19)5-3-4-6-14/h2-9H2,1H3
• InChIKey: FHWOVSFCDBHMTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione
• IUPAC传统名: 8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione
• 别名: 8-[(5-ethyl-1,3,4-oxadiazol-2-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): 0.28993064
• LogD (pH = 7.4): 0.28993067
• Log P: 0.28993067
• 摩尔折射率: 72.1354 cm^3
• 极化性: 27.365088 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.01
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3