2-{2-methyl-2,7-diazaspiro[4.5]decan-7-yl}pyridine-4-carbonitrile

• ChemBase编号: 750486
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: N1(c2nccc(C#N)c2)CC2(CN(CC2)C)CCC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCCC2(C1)CCN(C2)C
• InChI: InChI=1S/C15H20N4/c1-18-8-5-15(11-18)4-2-7-19(12-15)14-9-13(10-16)3-6-17-14/h3,6,9H,2,4-5,7-8,11-12H2,1H3
• InChIKey: GGFHOLQSUIPPEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-2,7-diazaspiro[4.5]decan-7-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{2-methyl-2,7-diazaspiro[4.5]decan-7-yl}pyridine-4-carbonitrile
• 别名: 2-(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)isonicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3484694
• LogD (pH = 7.4): 0.23610978
• Log P: 1.8619533
• 摩尔折射率: 77.1464 cm^3
• 极化性: 29.04448 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: 1.51
• LOG S: -1.62
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 1