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

• ChemBase编号: 648057
• 分子式: C26H31N5
• 平均质量: 413.55784
• 单一同位素质量: 413.25794602
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1C2(CCN(c3c4c(nc(c3)C)cccc4)CC2)CCC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCCC21CCN(CC2)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C26H31N5/c1-19-15-25(23-7-4-5-8-24(23)28-19)30-13-10-26(11-14-30)9-6-12-31(26)18-21-16-22(17-27)29(3)20(21)2/h4-5,7-8,15-16H,6,9-14,18H2,1-3H3
• InChIKey: DGRTWHRICBHAAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-{[8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-{[8-(2-methyl-4-quinolinyl)-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): -1.4593198
• LogD (pH = 7.4): 0.37380436
• Log P: 3.7303786
• 摩尔折射率: 126.898 cm^3
• 极化性: 49.19354 Å^3
• 极化表面积: 48.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.96
• 极化表面积: 48.09 Å^2
• 可自由旋转的化学键: 3