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

• ChemBase编号: 379721
• 分子式: C22H26F3N5
• 平均质量: 417.4705496
• 单一同位素质量: 417.21403052
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1C2(CCN(c3ncc(C(F)(F)F)cc3)CC2)CCC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCCC21CCN(CC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C22H26F3N5/c1-16-17(12-19(13-26)28(16)2)15-30-9-3-6-21(30)7-10-29(11-8-21)20-5-4-18(14-27-20)22(23,24)25/h4-5,12,14H,3,6-11,15H2,1-2H3
• InChIKey: KQWPBZWOJFFOIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-({8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decan-1-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-({8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decan-1-yl}methyl)pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-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): 0.2385427
• LogD (pH = 7.4): 1.770107
• Log P: 3.6959875
• 摩尔折射率: 112.5155 cm^3
• 极化性: 40.87431 Å^3
• 极化表面积: 48.09 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: 0
• Log P: 3.98
• LOG S: -4.9
• 极化表面积: 48.09 Å^2
• 可自由旋转的化学键: 4