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

• ChemBase编号: 423295
• 分子式: C14H22N4O4
• 平均质量: 310.34888
• 单一同位素质量: 310.1641052
• SMILES: C1(=O)N(CC2(O1)CN(Cc1nc(no1)CCOC)CCC2)C
• Canonical SMILES: COCCc1noc(n1)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C14H22N4O4/c1-17-9-14(21-13(17)19)5-3-6-18(10-14)8-12-15-11(16-22-12)4-7-20-2/h3-10H2,1-2H3
• InChIKey: VQHSIJSNYXKZGP-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[4.5]decan-2-one
• IUPAC传统名: 7-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1-oxa-3,7-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): -0.6795284
• LogD (pH = 7.4): 0.3032496
• Log P: 0.3538777
• 摩尔折射率: 79.3667 cm^3
• 极化性: 30.242037 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: 0.27
• LOG S: -2.0
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 5