1-[(2R,4S,11R)-3,3-difluorotetracyclo[10.4.0.02,4.05,10]hexadeca-1(12),5(10),6,8,13,15-hexaen-11-yl]-1λ5,4-pyrazin-1-ylium bromide

• ChemBase编号: 167393
• 分子式: C20H15BrF2N2
• 平均质量: 401.2473064
• 单一同位素质量: 400.03866693
• SMILES: [C@@H]12[C@@H](c3c([C@H](c4c1cccc4)[n+]1ccncc1)cccc3)C2(F)F.[Br-]
• Canonical SMILES: FC1(F)[C@@H]2[C@H]1c1ccccc1[C@H](c1c2cccc1)[n+]1ccncc1.[Br-]
• InChI: InChI=1S/C20H15F2N2.BrH/c21-20(22)17-13-5-1-3-7-15(13)19(24-11-9-23-10-12-24)16-8-4-2-6-14(16)18(17)20;/h1-12,17-19H;1H/q+1;/p-1/t17-,18+,19-
• InChIKey: UGZHNXNWQHBBPO-DIXMHULASA-M

名称和登记号

名称

• IUPAC标准名: 1-[(2R,4S,11R)-3,3-difluorotetracyclo[10.4.0.0^2,^4.0^5,^1^0]hexadeca-1(12),5(10),6,8,13,15-hexaen-11-yl]-1λ^5,4-pyrazin-1-ylium bromide
• IUPAC传统名: 1-[(2R,4S,11R)-3,3-difluorotetracyclo[10.4.0.0^2,^4.0^5,^1^0]hexadeca-1(12),5(10),6,8,13,15-hexaen-11-yl]-1λ^5,4-pyrazin-1-ylium bromide
• 别名: 1-[(1aR,10bS)-1,1-difluoro-1,1a,6,10b-tetrahydrodibenzo[a,e]cyclopropa[c]cyclohepten-6-yl]-pyrazinium Bromide; 1,1-Difluorocyclopropane-1-dibenzosuberyl Pyrazinium Bromide

登记号

• CAS号: 312905-15-0
• PubChem SID: 162261526
• PubChem CID: 11773984

理论计算性质

• Acid pKa: 18.767778
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.79643196
• LogD (pH = 7.4): -0.7964285
• Log P: -0.79642844
• 摩尔折射率: 88.1006 cm^3
• 极化性: 32.982548 Å^3
• 极化表面积: 16.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Pale Yellow Solid

详细说明

Toronto Research Chemicals - D445665

Methanodibenzosuberane derivative. Anticancer agent.