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

• ChemBase编号: 429727
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: n1c(noc1C)CN1C(=O)CCC2(OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CCN1Cc1noc(n1)C)CCCO2
• InChI: InChI=1S/C13H19N3O3/c1-10-14-11(15-19-10)9-16-7-6-13(4-2-8-18-13)5-3-12(16)17/h2-9H2,1H3
• InChIKey: CVYYXHZGUZWPFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[(5-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09306035
• LogD (pH = 7.4): 0.09306046
• Log P: 0.09306046
• 摩尔折射率: 69.3444 cm^3
• 极化性: 26.146086 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.04
• LOG S: -2.48
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 2