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

• ChemBase编号: 510306
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(c(N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C21H26N6O2/c1-29-20-17(12-22)18(3-8-24-20)26-10-6-21(7-11-26)5-2-19(28)27(14-21)9-4-16-13-23-15-25-16/h3,8,13,15H,2,4-7,9-11,14H2,1H3,(H,23,25)
• InChIKey: CNKDSHPUEGVDCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17444362
• LogD (pH = 7.4): 0.9134988
• Log P: 0.96553075
• 摩尔折射率: 109.7347 cm^3
• 极化性: 41.36254 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.83
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5