12-chloro-10-cyclohexyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

• ChemBase编号: 272307
• 分子式: C15H17ClN2S
• 平均质量: 292.82688
• 单一同位素质量: 292.08009723
• SMILES: c12c(c(nc(n1)C1CCCCC1)Cl)c1c(s2)CCC1
• Canonical SMILES: Clc1nc(nc2c1c1CCCc1s2)C1CCCCC1
• InChI: InChI=1S/C15H17ClN2S/c16-13-12-10-7-4-8-11(10)19-15(12)18-14(17-13)9-5-2-1-3-6-9/h9H,1-8H2
• InChIKey: FXFLGIZZQMRRFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-chloro-10-cyclohexyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• IUPAC传统名: 12-chloro-10-cyclohexyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• 别名: 12-chloro-10-cyclohexyl-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraene

登记号

• MDL号: MFCD12620095
• PubChem SID: 164328217
• PubChem CID: 43109149

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.7244377
• LogD (pH = 7.4): 5.7244415
• Log P: 5.724442
• 摩尔折射率: 80.527 cm^3
• 极化性: 30.877583 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.25

产品相关信息

• 纯度: 95%