1-ethyl-8-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 437233
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)c1ccc(cc1)F)CC2)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H24FN5O2/c1-3-25-19(28)23(2)18(27)20(25)8-10-24(11-9-20)13-15-12-22-26(14-15)17-6-4-16(21)5-7-17/h4-7,12,14H,3,8-11,13H2,1-2H3
• InChIKey: WCCZAFSWFCXSAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.96419686
• LogD (pH = 7.4): 0.8056063
• Log P: 1.5618864
• 摩尔折射率: 104.2697 cm^3
• 极化性: 39.826008 Å^3
• 极化表面积: 61.68 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: 1.75
• LOG S: -3.51
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3