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

• ChemBase编号: 338488
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nccc(C#N)c1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)c2nccc(c2)C#N)CCC1=O
• InChI: InChI=1S/C17H22N4O/c1-2-20-13-17(5-3-16(20)22)6-9-21(10-7-17)15-11-14(12-18)4-8-19-15/h4,8,11H,2-3,5-7,9-10,13H2,1H3
• InChIKey: JGNWMYQMGJHQRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carbonitrile
• 别名: 2-(2-ethyl-3-oxo-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): 1.5553287
• LogD (pH = 7.4): 1.5555198
• Log P: 1.5555223
• 摩尔折射率: 86.2755 cm^3
• 极化性: 32.41069 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.81
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2