8-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 742140
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1cn(nc1)c1c(F)cccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cnn(c1)c1ccccc1F)C
• InChI: InChI=1S/C20H23FN4O3/c1-23-18(26)10-15(19(27)28)20(23)6-8-24(9-7-20)12-14-11-22-25(13-14)17-5-3-2-4-16(17)21/h2-5,11,13,15H,6-10,12H2,1H3,(H,27,28)
• InChIKey: HOEDZFZWURJXIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6389306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7972149
• LogD (pH = 7.4): -1.8770721
• Log P: -1.7965069
• 摩尔折射率: 101.7719 cm^3
• 极化性: 39.157654 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 1.62
• LOG S: -3.4
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4