2-methyl-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 524243
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(onc1c1ccccc1)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H20N4O2/c1-20-12-17(11-14(20)22)7-9-21(10-8-17)16-18-15(19-23-16)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
• InChIKey: ADUXKUNDUNKWRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.586932
• LogD (pH = 7.4): 2.5869334
• Log P: 2.5869334
• 摩尔折射率: 98.5482 cm^3
• 极化性: 33.17982 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.74
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2