5-{2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 715954
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)C
• InChI: InChI=1S/C21H26N6O2/c1-25-13-16(11-22)10-18(25)20(29)26-8-5-21(6-9-26)4-2-19(28)27(14-21)7-3-17-12-23-15-24-17/h10,12-13,15H,2-9,14H2,1H3,(H,23,24)
• InChIKey: JKHNFIJCKMASAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-{2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1-methylpyrrole-3-carbonitrile
• 别名: 5-({2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}carbonyl)-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62909395
• LogD (pH = 7.4): 0.10792094
• Log P: 0.1599268
• 摩尔折射率: 109.0911 cm^3
• 极化性: 40.918705 Å^3
• 极化表面积: 98.02 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: -1.31
• LOG S: -2.53
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 4