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

• ChemBase编号: 581952
• 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(c1nc(C#N)ccc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C21H24N6O/c1-16-11-24-18(12-23-16)13-27-15-21(8-6-20(27)28)7-3-9-26(14-21)19-5-2-4-17(10-22)25-19/h2,4-5,11-12H,3,6-9,13-15H2,1H3
• InChIKey: PSVPCXKGXKQWPO-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-2-carbonitrile
• IUPAC传统名: 6-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-2-carbonitrile
• 别名: 6-{8-[(5-methyl-2-pyrazinyl)methyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2421229
• LogD (pH = 7.4): 1.2424384
• Log P: 1.2424424
• 摩尔折射率: 105.369 cm^3
• 极化性: 40.145527 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: 0.63
• LOG S: -2.75
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 3