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

• ChemBase编号: 322178
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(N2CCC3(CC(=O)NC3)CC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCC2(CC1)CNC(=O)C2)C
• InChI: InChI=1S/C15H18N4O/c1-11-2-3-12(9-16)14(18-11)19-6-4-15(5-7-19)8-13(20)17-10-15/h2-3H,4-8,10H2,1H3,(H,17,20)
• InChIKey: OHECUBOQENUGNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.305988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6569616
• LogD (pH = 7.4): 0.6617775
• Log P: 0.6618397
• 摩尔折射率: 76.6207 cm^3
• 极化性: 28.659618 Å^3
• 极化表面积: 69.02 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: 1
• Log P: 0.34
• LOG S: -3.04
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 1