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

• ChemBase编号: 344166
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: N1(c2nc(C#N)ccc2)CCC2(CN(CC2)C)CC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC2(CC1)CCN(C2)C
• InChI: InChI=1S/C15H20N4/c1-18-8-5-15(12-18)6-9-19(10-7-15)14-4-2-3-13(11-16)17-14/h2-4H,5-10,12H2,1H3
• InChIKey: SEYFGVCTCRIYCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3235936
• LogD (pH = 7.4): -0.14638874
• Log P: 2.091896
• 摩尔折射率: 76.9284 cm^3
• 极化性: 29.050638 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: 1.84
• LOG S: -1.9
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 1