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

• ChemBase编号: 524984
• 分子式: C13H20N4O4
• 平均质量: 296.3223
• 单一同位素质量: 296.14845514
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc(on1)COC)CC2)C
• Canonical SMILES: COCc1onc(n1)CN1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C13H20N4O4/c1-16-9-13(20-12(16)18)3-5-17(6-4-13)7-10-14-11(8-19-2)21-15-10/h3-9H2,1-2H3
• InChIKey: YMEIOWAGBYSWSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6676769
• LogD (pH = 7.4): -0.24848881
• Log P: -0.23939088
• 摩尔折射率: 74.8881 cm^3
• 极化性: 28.491007 Å^3
• 极化表面积: 80.93 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: 7
• 质子供体: 0
• Log P: 0.1
• LOG S: -1.75
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 4