7-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 725691
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(N2CC3(C(=O)N(CCC3)C)CC2)onc1c1ccccc1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H20N4O2/c1-20-10-5-8-17(15(20)22)9-11-21(12-17)16-18-14(19-23-16)13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3
• InChIKey: WQHXIPMCQDTXDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0443933
• LogD (pH = 7.4): 3.0443947
• Log P: 3.044395
• 摩尔折射率: 98.6 cm^3
• 极化性: 33.179817 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: 1.58
• LOG S: -2.83
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2