6-methyl-2-[7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 516169
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(c2c(C#N)ccc(n2)C)CC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC2(C1)CCCN(C2=O)C1CCOCC1)C
• InChI: InChI=1S/C20H26N4O2/c1-15-3-4-16(13-21)18(22-15)23-10-8-20(14-23)7-2-9-24(19(20)25)17-5-11-26-12-6-17/h3-4,17H,2,5-12,14H2,1H3
• InChIKey: SZOJBICSIKOKOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-[7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile
• 别名: 6-methyl-2-[6-oxo-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]dec-2-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3538703
• LogD (pH = 7.4): 1.3585759
• Log P: 1.3586363
• 摩尔折射率: 100.0447 cm^3
• 极化性: 37.834705 Å^3
• 极化表面积: 69.46 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: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.29
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 2