7-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 514385
• 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)CN(Cc1nc(no1)CCOC)CC2)C
• Canonical SMILES: COCCc1noc(n1)CN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C13H20N4O4/c1-16-8-13(20-12(16)18)4-5-17(9-13)7-11-14-10(15-21-11)3-6-19-2/h3-9H2,1-2H3
• InChIKey: CUCIUHHHJYBXAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1662272
• LogD (pH = 7.4): -0.1736653
• Log P: -0.121665984
• 摩尔折射率: 74.7221 cm^3
• 极化性: 28.419209 Å^3
• 极化表面积: 80.93 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: 0
• Log P: -0.12
• LOG S: -1.56
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 5