7-(propan-2-yl)-2-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 623951
• 分子式: C15H21F3N4O2
• 平均质量: 346.3480496
• 单一同位素质量: 346.16166059
• SMILES: c1(nc(on1)CN1CC2(C(=O)N(C(C)C)CCC2)CC1)C(F)(F)F
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)Cc1onc(n1)C(F)(F)F)C
• InChI: InChI=1S/C15H21F3N4O2/c1-10(2)22-6-3-4-14(13(22)23)5-7-21(9-14)8-11-19-12(20-24-11)15(16,17)18/h10H,3-9H2,1-2H3
• InChIKey: CZANDBILTPUQSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(propan-2-yl)-2-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83094966
• LogD (pH = 7.4): 2.1176822
• Log P: 2.2341874
• 摩尔折射率: 81.9587 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: 2.15
• LOG S: -3.56
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4