6-methyl-2-{2-methyl-2,7-diazaspiro[4.5]decan-7-yl}pyridine-3-carbonitrile

• ChemBase编号: 497624
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(N2CC3(CN(CC3)C)CCC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC2(C1)CCN(C2)C)C
• InChI: InChI=1S/C16H22N4/c1-13-4-5-14(10-17)15(18-13)20-8-3-6-16(12-20)7-9-19(2)11-16/h4-5H,3,6-9,11-12H2,1-2H3
• InChIKey: DGRGCKSHMKLKLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{2-methyl-2,7-diazaspiro[4.5]decan-7-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-{2-methyl-2,7-diazaspiro[4.5]decan-7-yl}pyridine-3-carbonitrile
• 别名: 6-methyl-2-(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)nicotinonitrile

理论计算性质

Provided by Chembridge

• Log P: 2.25
• LOG S: -2.35
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 81.7379 cm^3
• 极化性: 30.81232 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2069693
• LogD (pH = 7.4): 0.39237124
• Log P: 1.9933234