6-methyl-2-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carbonitrile

• ChemBase编号: 865883
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(N2CCC3(CN(CC3)C)CC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCC2(CC1)CCN(C2)C)C
• InChI: InChI=1S/C16H22N4/c1-13-3-4-14(11-17)15(18-13)20-9-6-16(7-10-20)5-8-19(2)12-16/h3-4H,5-10,12H2,1-2H3
• InChIKey: WDQCKIJQTNXNIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carbonitrile
• 别名: 6-methyl-2-(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5756167
• LogD (pH = 7.4): -0.37172583
• Log P: 1.8374159
• 摩尔折射率: 81.8919 cm^3
• 极化性: 30.812338 Å^3
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.26
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 1