9-(3-ethyl-1H-pyrazole-5-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 364775
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C(C3)c3ccccc3)C)CC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-3-17-13-19(24-23-17)21(28)26-11-9-22(10-12-26)14-18(20(27)25(2)15-22)16-7-5-4-6-8-16/h4-8,13,18H,3,9-12,14-15H2,1-2H3,(H,23,24)
• InChIKey: XUPMJIGQGQFDDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-ethyl-1H-pyrazole-5-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-2H-pyrazole-3-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-ethyl-1H-pyrazol-5-yl)carbonyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.784999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.888512
• LogD (pH = 7.4): 1.886919
• Log P: 1.8886629
• 摩尔折射率: 109.5447 cm^3
• 极化性: 41.341297 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.96
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3