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

• ChemBase编号: 568604
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(noc1c1ccccc1)N1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)c1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H26N4O2/c1-15(2)13-24-14-20(12-17(24)25)8-10-23(11-9-20)19-21-18(26-22-19)16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3
• InChIKey: BXZLLDNWUPBNPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpropyl)-8-(5-phenyl-1,2,4-oxadiazol-3-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(2-methylpropyl)-8-(5-phenyl-1,2,4-oxadiazol-3-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-(5-phenyl-1,2,4-oxadiazol-3-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): 3.1471477
• LogD (pH = 7.4): 3.1471496
• Log P: 3.1471496
• 摩尔折射率: 112.4556 cm^3
• 极化性: 38.69857 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: 2.89
• LOG S: -4.25
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4