1-ethyl-4-({8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decan-1-yl}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase编号: 530841
• 分子式: C22H26F3N5
• 平均质量: 417.4705496
• 单一同位素质量: 417.21403052
• SMILES: c1(cn(c(c1)C#N)CC)CN1C2(CCN(c3ncc(C(F)(F)F)cc3)CC2)CCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCCC21CCN(CC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C22H26F3N5/c1-2-28-15-17(12-19(28)13-26)16-30-9-3-6-21(30)7-10-29(11-8-21)20-5-4-18(14-27-20)22(23,24)25/h4-5,12,14-15H,2-3,6-11,16H2,1H3
• InChIKey: AJVYSGAEJXNGGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decan-1-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-({8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decan-1-yl}methyl)pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-({8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]dec-1-yl}methyl)-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5180298
• LogD (pH = 7.4): 2.221539
• Log P: 3.853234
• 摩尔折射率: 112.1144 cm^3
• 极化性: 40.948074 Å^3
• 极化表面积: 48.09 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: 3
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.97
• 极化表面积: 48.09 Å^2
• 可自由旋转的化学键: 5