8-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 470960
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: n1c(noc1COC)CN1C(=O)CCC2(OCCC2)CC1
• Canonical SMILES: COCc1onc(n1)CN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C14H21N3O4/c1-19-10-12-15-11(16-21-12)9-17-7-6-14(4-2-8-20-14)5-3-13(17)18/h2-10H2,1H3
• InChIKey: GXMIQDAUQPGEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13650945
• LogD (pH = 7.4): -0.13650934
• Log P: -0.13650934
• 摩尔折射率: 75.7978 cm^3
• 极化性: 28.785591 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.12
• LOG S: -2.56
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4