1-ethyl-4-({2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase编号: 605154
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C1(=O)NC2(CC1c1ccccc1)CCN(Cc1cn(c(c1)C#N)CC)CC2
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC2(CC1)NC(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-2-26-16-17(12-19(26)14-23)15-25-10-8-22(9-11-25)13-20(21(27)24-22)18-6-4-3-5-7-18/h3-7,12,16,20H,2,8-11,13,15H2,1H3,(H,24,27)
• InChIKey: FFMWGSFRIANGBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-({2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-[(2-oxo-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)methyl]-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.622795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32899156
• LogD (pH = 7.4): 1.4416497
• Log P: 2.2086945
• 摩尔折射率: 106.8839 cm^3
• 极化性: 40.91617 Å^3
• 极化表面积: 61.06 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: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.24
• 极化表面积: 61.06 Å^2
• 可自由旋转的化学键: 4