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

• ChemBase编号: 755564
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(N2CCC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C)C
• InChI: InChI=1S/C22H26N6O/c1-16-3-4-18(11-23)21(26-16)27-9-7-22(8-10-27)6-5-20(29)28(15-22)14-19-13-24-17(2)12-25-19/h3-4,12-13H,5-10,14-15H2,1-2H3
• InChIKey: JPIKYMCLORYCJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.82716155
• LogD (pH = 7.4): 0.83199286
• Log P: 0.8320548
• 摩尔折射率: 110.4865 cm^3
• 极化性: 41.904583 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: 1.18
• LOG S: -3.32
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 3