1-(dichloro-1,3,5-triazin-2-yl)-N-(2,6-dimethylphenyl)-4-methylidene-3-thia-1-azaspiro[4.5]decan-2-imine

• ChemBase编号: 78707
• 分子式: C20H21Cl2N5S
• 平均质量: 434.38524
• 单一同位素质量: 433.08947206
• SMILES: N1(c2nc(nc(n2)Cl)Cl)/C(=N/c2c(cccc2C)C)/SC(=C)C21CCCCC2
• Canonical SMILES: Clc1nc(nc(n1)Cl)N1/C(=N/c2c(C)cccc2C)/SC(=C)C21CCCCC2
• InChI: InChI=1S/C20H21Cl2N5S/c1-12-8-7-9-13(2)15(12)23-19-27(18-25-16(21)24-17(22)26-18)20(14(3)28-19)10-5-4-6-11-20/h7-9H,3-6,10-11H2,1-2H3
• InChIKey: ADSWCQFUPZGLJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dichloro-1,3,5-triazin-2-yl)-N-(2,6-dimethylphenyl)-4-methylidene-3-thia-1-azaspiro[4.5]decan-2-imine
• IUPAC传统名: 1-(dichloro-1,3,5-triazin-2-yl)-N-(2,6-dimethylphenyl)-4-methylidene-3-thia-1-azaspiro[4.5]decan-2-imine
• 别名: N1-[1-(4,6-dichloro-1,3,5-triazin-2-yl)-4-methylidene-3-thia-1-azaspiro[4.5]dec-2-yliden]-2,6-dimethylaniline

登记号

• MDL号: MFCD00115425
• PubChem SID: 162043470
• PubChem CID: 329168

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 7.6791744
• LogD (pH = 7.4): 7.6831193
• Log P: 7.68317
• 摩尔折射率: 123.155 cm^3
• 极化性: 44.613926 Å^3
• 极化表面积: 54.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false