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

• ChemBase编号: 773885
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(N2CC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CCC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC2(C1)CCC(=O)N(C2)Cc1ncc(nc1)C)C
• InChI: InChI=1S/C22H26N6O/c1-16-4-5-18(10-23)21(26-16)27-9-3-7-22(14-27)8-6-20(29)28(15-22)13-19-12-24-17(2)11-25-19/h4-5,11-12H,3,6-9,13-15H2,1-2H3
• InChIKey: ADWQRAALSDOVIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.98313093
• LogD (pH = 7.4): 0.9879011
• Log P: 0.98796225
• 摩尔折射率: 110.3325 cm^3
• 极化性: 41.904564 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
• 质子受体: 6
• 质子供体: 0

Provided by Chembridge

• Log P: 1.27
• LOG S: -3.4
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0