6-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carbonitrile

• ChemBase编号: 600142
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(C#N)cc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: N#Cc1ccc(nc1)N1CCCC2(C1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C21H24N6O/c1-16-10-24-18(12-23-16)13-27-15-21(7-5-20(27)28)6-2-8-26(14-21)19-4-3-17(9-22)11-25-19/h3-4,10-12H,2,5-8,13-15H2,1H3
• InChIKey: WBVRWCYILVAIKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carbonitrile
• 别名: 6-{8-[(5-methyl-2-pyrazinyl)methyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8561169
• LogD (pH = 7.4): 0.8565861
• Log P: 0.8565921
• 摩尔折射率: 105.741 cm^3
• 极化性: 40.139584 Å^3
• 极化表面积: 86.01 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: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -3.11
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 3