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

• ChemBase编号: 693761
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(nc(on1)CC)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CCc1onc(n1)N1CCC2(CC1)CC(=O)N(C2)CC=C(C)C
• InChI: InChI=1S/C17H26N4O2/c1-4-14-18-16(19-23-14)20-9-6-17(7-10-20)11-15(22)21(12-17)8-5-13(2)3/h5H,4,6-12H2,1-3H3
• InChIKey: HUZOGVQLMMZHPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(3-methyl-2-buten-1-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): 2.062921
• LogD (pH = 7.4): 2.0629227
• Log P: 2.0629227
• 摩尔折射率: 91.7956 cm^3
• 极化性: 33.64722 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: 1.73
• LOG S: -3.0
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4