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

• ChemBase编号: 578312
• 分子式: C13H20N4O4
• 平均质量: 296.3223
• 单一同位素质量: 296.14845514
• SMILES: C1(=O)N(Cc2nc(no2)CCOC)CC2(O1)CCNCC2
• Canonical SMILES: COCCc1noc(n1)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C13H20N4O4/c1-19-7-2-10-15-11(21-16-10)8-17-9-13(20-12(17)18)3-5-14-6-4-13/h14H,2-9H2,1H3
• InChIKey: NKCDCWAWGYRQOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]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: 1
• LogD (pH = 5.5): -3.76653
• LogD (pH = 7.4): -2.7276964
• Log P: -0.4565663
• 摩尔折射率: 74.2928 cm^3
• 极化性: 28.419176 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.04
• LOG S: -1.7
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 5