2-benzyl-8-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 736333
• 分子式: C19H21F3N4O2
• 平均质量: 394.3908496
• 单一同位素质量: 394.16166059
• SMILES: c1(nc(on1)CN1CCC2(CN(C(=O)C2)Cc2ccccc2)CC1)C(F)(F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccccc1)CCN(CC2)Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O2/c20-19(21,22)17-23-15(28-24-17)12-25-8-6-18(7-9-25)10-16(27)26(13-18)11-14-4-2-1-3-5-14/h1-5H,6-13H2
• InChIKey: DYDMCSDSPBFQRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-benzyl-8-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-benzyl-8-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-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): 2.011867
• LogD (pH = 7.4): 2.7189786
• Log P: 2.742288
• 摩尔折射率: 97.3521 cm^3
• 极化性: 35.895683 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: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.34
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5