11-octyl-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase编号: 230243
• 分子式: C17H24N2OS2
• 平均质量: 336.51526
• 单一同位素质量: 336.1330054
• SMILES: c12c(nc(n(c1=O)CCCCCCCC)S)sc1c2CCC1
• Canonical SMILES: CCCCCCCCn1c(S)nc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C17H24N2OS2/c1-2-3-4-5-6-7-11-19-16(20)14-12-9-8-10-13(12)22-15(14)18-17(19)21/h2-11H2,1H3,(H,18,21)
• InChIKey: BSEXUTXHASMFIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-octyl-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC传统名: 11-octyl-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• 别名: 6-Mercapto-5-octyl-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one

登记号

• MDL号: MFCD03476337
• PubChem SID: 164286153
• PubChem CID: 2346402

理论计算性质

• Acid pKa: 6.519149
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.136796
• LogD (pH = 7.4): 5.428267
• Log P: 6.172765
• 摩尔折射率: 96.9175 cm^3
• 极化性: 36.114456 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.857

产品相关信息

• 纯度: 95%