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

• ChemBase编号: 588660
• 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(c1nccc(C#N)c1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)c2nccc(c2)C#N)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-2-26-17-23(15-20(22(26)28)19-6-4-3-5-7-19)9-12-27(13-10-23)21-14-18(16-24)8-11-25-21/h3-8,11,14,20H,2,9-10,12-13,15,17H2,1H3
• InChIKey: XBPCCFUDOBRLFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.232119
• LogD (pH = 7.4): 3.23231
• Log P: 3.2323124
• 摩尔折射率: 110.945 cm^3
• 极化性: 42.003124 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: 2.99
• LOG S: -4.75
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3