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

• ChemBase编号: 832390
• 分子式: C25H29N5
• 平均质量: 399.53126
• 单一同位素质量: 399.24229595
• SMILES: c1(cn(c(c1)C#N)C)CN1C2(CCN(c3c4c(nc(c3)C)cccc4)CC2)CCC1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCCC21CCN(CC2)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C25H29N5/c1-19-14-24(22-6-3-4-7-23(22)27-19)29-12-9-25(10-13-29)8-5-11-30(25)18-20-15-21(16-26)28(2)17-20/h3-4,6-7,14-15,17H,5,8-13,18H2,1-2H3
• InChIKey: YCNKWVKXSFZSTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-methyl-4-{[8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-methyl-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): -1.5999119
• LogD (pH = 7.4): 0.39359847
• Log P: 3.5308175
• 摩尔折射率: 121.7483 cm^3
• 极化性: 47.42803 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: 3.62
• LOG S: -4.46
• 极化表面积: 48.09 Å^2
• 可自由旋转的化学键: 3