6-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-2-carbonitrile

• ChemBase编号: 440473
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(c1nc(C#N)ccc1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)c2cccc(n2)C#N)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-2-26-17-23(15-20(22(26)28)18-7-4-3-5-8-18)11-13-27(14-12-23)21-10-6-9-19(16-24)25-21/h3-10,20H,2,11-15,17H2,1H3
• InChIKey: LIJBOQOMRHNGAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-2-carbonitrile
• 别名: 6-(2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6178544
• LogD (pH = 7.4): 3.618159
• Log P: 3.6181629
• 摩尔折射率: 110.573 cm^3
• 极化性: 42.00926 Å^3
• 极化表面积: 60.23 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: 0
• Log P: 3.09
• LOG S: -4.83
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3