2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carbonitrile

• ChemBase编号: 568564
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: N1(C(=O)CCC2(C1)CN(c1nccc(C#N)c1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C20H24N6O/c21-11-16-3-7-23-18(10-16)25-8-1-5-20(13-25)6-2-19(27)26(14-20)9-4-17-12-22-15-24-17/h3,7,10,12,15H,1-2,4-6,8-9,13-14H2,(H,22,24)
• InChIKey: LOVKNUVJUZXYRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carbonitrile
• 别名: 2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48989797
• LogD (pH = 7.4): 1.2271012
• Log P: 1.2791095
• 摩尔折射率: 103.1175 cm^3
• 极化性: 38.826122 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.75
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4