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

• ChemBase编号: 625556
• 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)CCN(Cc1nc(no1)COC)CC2)CC
• Canonical SMILES: COCc1noc(n1)CN1CCC2(CC1)OC(=O)N(C2)CC
• InChI: InChI=1S/C14H22N4O4/c1-3-18-10-14(21-13(18)19)4-6-17(7-5-14)8-12-15-11(9-20-2)16-22-12/h3-10H2,1-2H3
• InChIKey: OFVIKDZLSHRXKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-{[3-(methoxymethyl)-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: 0
• LogD (pH = 5.5): -0.89270586
• LogD (pH = 7.4): 0.063336916
• Log P: 0.1103932
• 摩尔折射率: 79.6367 cm^3
• 极化性: 30.314276 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: 0.63
• LOG S: -0.99
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 5