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

• ChemBase编号: 843451
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC2(CC1)CCC(=O)N(C2)CCc1nc[nH]c1)C
• InChI: InChI=1S/C22H28N6O/c1-16-11-17(2)26-21(19(16)12-23)27-9-6-22(7-10-27)5-3-20(29)28(14-22)8-4-18-13-24-15-25-18/h11,13,15H,3-10,14H2,1-2H3,(H,24,25)
• InChIKey: FOEJPUMBCSFGIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-{2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-{2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}-4,6-dimethylnicotinonitrile

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): 0.9328725
• LogD (pH = 7.4): 1.7153751
• Log P: 1.7679936
• 摩尔折射率: 112.9042 cm^3
• 极化性: 42.353317 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: 1.85
• LOG S: -3.91
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4