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

• ChemBase编号: 830587
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)n[nH]cc1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)c1n[nH]cc1)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-2-24-15-18(17-6-4-3-5-7-17)14-21(16-24)9-12-25(13-10-21)20(26)19-8-11-22-23-19/h3-8,11,18H,2,9-10,12-16H2,1H3,(H,22,23)
• InChIKey: IDAAQMYUDPXTFC-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]undecane
• IUPAC传统名: 2-ethyl-4-phenyl-9-(1H-pyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecane
• 别名: 2-ethyl-4-phenyl-9-(1H-pyrazol-3-ylcarbonyl)-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 10.401708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7551654
• LogD (pH = 7.4): 0.44898996
• Log P: 2.3336396
• 摩尔折射率: 105.097 cm^3
• 极化性: 39.82297 Å^3
• 极化表面积: 52.23 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: 1.7
• LOG S: -3.22
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3