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

• ChemBase编号: 428556
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)c1n[nH]cc1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2n[nH]cc2)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-2-24-15-21(14-17(19(24)26)16-6-4-3-5-7-16)9-12-25(13-10-21)20(27)18-8-11-22-23-18/h3-8,11,17H,2,9-10,12-15H2,1H3,(H,22,23)
• InChIKey: IOANIRKCXNCGAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.32248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8794056
• LogD (pH = 7.4): 1.8788991
• Log P: 1.8794141
• 摩尔折射率: 104.8254 cm^3
• 极化性: 39.584106 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: 0.69
• LOG S: -2.46
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3