7-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 839333
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1(nc(on1)CN1C(=O)CCC2(C1)COCC2)c1ncccn1
• Canonical SMILES: O=C1CCC2(CN1Cc1onc(n1)c1ncccn1)COCC2
• InChI: InChI=1S/C15H17N5O3/c21-12-2-3-15(4-7-22-10-15)9-20(12)8-11-18-14(19-23-11)13-16-5-1-6-17-13/h1,5-6H,2-4,7-10H2
• InChIKey: BUMQXPHZPGBBIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.59393877
• LogD (pH = 7.4): 0.5939389
• Log P: 0.5939389
• 摩尔折射率: 102.3256 cm^3
• 极化性: 30.409126 Å^3
• 极化表面积: 94.24 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: 7
• 质子供体: 0
• Log P: -0.18
• LOG S: -2.4
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 3