2-methyl-8-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecane

• ChemBase编号: 568164
• 分子式: C21H27F3N4O
• 平均质量: 408.4604896
• 单一同位素质量: 408.21369616
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CC2(CN(CCC2)C)CCC1
• Canonical SMILES: CN1CCCC2(C1)CCCN(C2)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H27F3N4O/c1-27-9-3-7-20(14-27)8-4-10-28(15-20)13-19-25-18(26-29-19)12-16-5-2-6-17(11-16)21(22,23)24/h2,5-6,11H,3-4,7-10,12-15H2,1H3
• InChIKey: DFZYFWYFYCQVCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecane
• IUPAC传统名: 2-methyl-8-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecane
• 别名: 2-methyl-8-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)-2,8-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15315346
• LogD (pH = 7.4): 2.128926
• Log P: 4.0833044
• 摩尔折射率: 107.2464 cm^3
• 极化性: 39.667976 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.12
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4