2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-6-methylpyridine-3-carbonitrile

• ChemBase编号: 503997
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(N2CC3(CN(C(=O)CC3)CCc3nc[nH]c3)CCC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1)C
• InChI: InChI=1S/C21H26N6O/c1-16-3-4-17(11-22)20(25-16)27-9-2-7-21(14-27)8-5-19(28)26(13-21)10-6-18-12-23-15-24-18/h3-4,12,15H,2,5-10,13-14H2,1H3,(H,23,24)
• InChIKey: YLBHJHGDICZWCC-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}-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-6-methylpyridine-3-carbonitrile
• 别名: 2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}-6-methylnicotinonitrile

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): 0.61664283
• LogD (pH = 7.4): 1.3584129
• Log P: 1.4104797
• 摩尔折射率: 107.709 cm^3
• 极化性: 40.590942 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: 1.47
• LOG S: -3.48
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4