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

• ChemBase编号: 553355
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: N1(C(=O)CC2(CC1=O)CCCC2)Cc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CN1C(=O)CC2(CC1=O)CCCC2
• InChI: InChI=1S/C14H19N3O4/c1-20-9-11-15-10(16-21-11)8-17-12(18)6-14(7-13(17)19)4-2-3-5-14/h2-9H2,1H3
• InChIKey: FVIUGVGLPLBIMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-8-azaspiro[4.5]decane-7,9-dione
• IUPAC传统名: 8-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-8-azaspiro[4.5]decane-7,9-dione
• 别名: 8-{[5-(methoxymethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.70743483
• LogD (pH = 7.4): 0.70743483
• Log P: 0.70743483
• 摩尔折射率: 73.8361 cm^3
• 极化性: 28.180681 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.54
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 4