2-(dimethylamino)-8-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 613485
• 分子式: C19H23FN6O
• 平均质量: 370.4239232
• 单一同位素质量: 370.19173761
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1cn(nc1)c1c(F)cccc1)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1cnn(c1)c1ccccc1F)C
• InChI: InChI=1S/C19H23FN6O/c1-24(2)18-22-17(27)19(23-18)7-9-25(10-8-19)12-14-11-21-26(13-14)16-6-4-3-5-15(16)20/h3-6,11,13H,7-10,12H2,1-2H3,(H,22,23,27)
• InChIKey: JPUPKURMEUJYDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.026813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4219273
• LogD (pH = 7.4): 0.6794865
• Log P: 1.36714
• 摩尔折射率: 101.9762 cm^3
• 极化性: 38.635563 Å^3
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.3
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 4