2-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 647550
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)C)CC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C19H22N4O3/c1-22-9-4-7-19(18(22)26)8-10-23(12-19)17(25)15-11-14(20-21-15)13-5-2-3-6-16(13)24/h2-3,5-6,11,24H,4,7-10,12H2,1H3,(H,20,21)
• InChIKey: DHXCPIWGQXOBBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[5-(2-hydroxyphenyl)-2H-pyrazole-3-carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 8.803491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1766204
• LogD (pH = 7.4): 1.160188
• Log P: 1.1768428
• 摩尔折射率: 97.8527 cm^3
• 极化性: 37.86272 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.73
• LOG S: -1.89
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2