2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 586325
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: C1(=O)C2(CN(Cc3nc(no3)CCOC)CC2)CCCN1C(C)C
• Canonical SMILES: COCCc1noc(n1)CN1CCC2(C1)CCCN(C2=O)C(C)C
• InChI: InChI=1S/C17H28N4O3/c1-13(2)21-8-4-6-17(16(21)22)7-9-20(12-17)11-15-18-14(19-24-15)5-10-23-3/h13H,4-12H2,1-3H3
• InChIKey: AZICSFORGCLDRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0431279
• LogD (pH = 7.4): 0.6637543
• Log P: 1.1306888
• 摩尔折射率: 92.1013 cm^3
• 极化性: 34.993805 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.63
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6