2-ethyl-8-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 457813
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CC)CCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2[nH]nc(c2)c2ccccc2O)CCC1=O
• InChI: InChI=1S/C21H26N4O3/c1-2-24-13-21(10-8-19(24)27)9-5-11-25(14-21)20(28)17-12-16(22-23-17)15-6-3-4-7-18(15)26/h3-4,6-7,12,26H,2,5,8-11,13-14H2,1H3,(H,22,23)
• InChIKey: FMFGGDCSUWEWHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-[5-(2-hydroxyphenyl)-2H-pyrazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-{[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.803677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6219702
• LogD (pH = 7.4): 1.6055446
• Log P: 1.6221925
• 摩尔折射率: 106.9965 cm^3
• 极化性: 41.541965 Å^3
• 极化表面积: 89.53 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: 2
• Log P: 0.07
• LOG S: -2.78
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3