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

• ChemBase编号: 723505
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c(onc1c1ccccc1)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H26N4O2/c1-16(2)8-11-25-15-21(14-18(25)26)9-12-24(13-10-21)20-22-19(23-27-20)17-6-4-3-5-7-17/h3-8H,9-15H2,1-2H3
• InChIKey: LDZGQXZWRBZDAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbut-2-en-1-yl)-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methylbut-2-en-1-yl)-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methyl-2-buten-1-yl)-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): 3.9323528
• LogD (pH = 7.4): 3.9323545
• Log P: 3.9323545
• 摩尔折射率: 117.6664 cm^3
• 极化性: 40.2961 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.77
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4