2-ethyl-9-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 678711
• 分子式: C15H21F3N4O2
• 平均质量: 346.3480496
• 单一同位素质量: 346.16166059
• SMILES: c1(nc(on1)CN1CCC2(CN(C(=O)CC2)CC)CC1)C(F)(F)F
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2onc(n2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C15H21F3N4O2/c1-2-22-10-14(4-3-12(22)23)5-7-21(8-6-14)9-11-19-13(20-24-11)15(16,17)18/h2-10H2,1H3
• InChIKey: NCPUWJBHKFEECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9584255
• LogD (pH = 7.4): 1.7561803
• Log P: 1.7864705
• 摩尔折射率: 82.0891 cm^3
• 极化性: 30.117874 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: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.23
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4