2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 416140
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: n1c(noc1C)CN1C(=O)CCC2(C1)CCNCC2
• Canonical SMILES: O=C1CCC2(CN1Cc1noc(n1)C)CCNCC2
• InChI: InChI=1S/C13H20N4O2/c1-10-15-11(16-19-10)8-17-9-13(3-2-12(17)18)4-6-14-7-5-13/h14H,2-9H2,1H3
• InChIKey: PLEGUMISKBXTQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.375818
• LogD (pH = 7.4): -2.590621
• Log P: -0.035978384
• 摩尔折射率: 71.0356 cm^3
• 极化性: 26.939848 Å^3
• 极化表面积: 71.26 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: 1
• Log P: -0.18
• LOG S: -2.29
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 2