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

• ChemBase编号: 513798
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nc(on1)CC)N1CCC2(CN(C(=O)C2)C/C=C/c2ccccc2)CC1
• Canonical SMILES: CCc1onc(n1)N1CCC2(CC1)CC(=O)N(C2)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-2-18-22-20(23-27-18)24-13-10-21(11-14-24)15-19(26)25(16-21)12-6-9-17-7-4-3-5-8-17/h3-9H,2,10-16H2,1H3/b9-6+
• InChIKey: AZVDOFAYKAJLKH-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-[(2E)-3-phenylprop-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-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-[(2E)-3-phenyl-2-propen-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): 3.036064
• LogD (pH = 7.4): 3.0360656
• Log P: 3.0360656
• 摩尔折射率: 107.6086 cm^3
• 极化性: 39.61131 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.76
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5