1-[(2,5-dimethoxy-4-{1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium-1-ylmethyl}phenyl)methyl]-1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium dichloride

• ChemBase编号: 80344
• 分子式: C22H36Cl2N8O2
• 平均质量: 515.47964
• 单一同位素质量: 514.23382779
• SMILES: [N+]12(CN3CN(C1)CN(C2)C3)Cc1c(cc(c(c1)OC)C[N+]12CN3CN(C1)CN(C2)C3)OC.[Cl-].[Cl-]
• Canonical SMILES: COc1cc(C[N+]23CN4CN(C3)CN(C2)C4)c(cc1C[N+]12CN3CN(C2)CN(C1)C3)OC.[Cl-].[Cl-]
• InChI: InChI=1S/C22H36N8O2.2ClH/c1-31-21-3-20(6-30-16-26-10-27(17-30)12-28(11-26)18-30)22(32-2)4-19(21)5-29-13-23-7-24(14-29)9-25(8-23)15-29;;/h3-4H,5-18H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: PGXNICNCKCFEKO-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: 1-[(2,5-dimethoxy-4-{1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium-1-ylmethyl}phenyl)methyl]-1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium dichloride
• IUPAC传统名: 1-[(2,5-dimethoxy-4-{1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium-1-ylmethyl}phenyl)methyl]-1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium dichloride
• 别名: 1-[2,5-dimethoxy-4-(3,5,7-triaza-1-azoniatricyclo[3.3.1.1~3,7~]dec-1-ylmethyl)benzyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.1~3,7~]decane dichloride

登记号

• MDL号: MFCD00156270
• PubChem SID: 162067464
• PubChem CID: 2776022

理论计算性质

• Acid pKa: 17.719284
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -6.380048
• LogD (pH = 7.4): -6.380048
• Log P: -6.380048
• 摩尔折射率: 141.9116 cm^3
• 极化性: 48.843376 Å^3
• 极化表面积: 37.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false