2-(5-phenyl-1,2,4-oxadiazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 377060
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1c(noc1c1ccccc1)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C16H18N4O2/c21-14-16(7-4-9-17-14)8-10-20(11-16)15-18-13(22-19-15)12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,17,21)
• InChIKey: PMEUSPYUSSNBST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-phenyl-1,2,4-oxadiazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-phenyl-1,2,4-oxadiazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(5-phenyl-1,2,4-oxadiazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.902746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1911035
• LogD (pH = 7.4): 2.1911047
• Log P: 2.1911047
• 摩尔折射率: 93.8665 cm^3
• 极化性: 31.343195 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.82
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 2