(2S)-9-(4-bromophenyl)-4-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 213585
• 分子式: C28H22BrClFN3O2
• 平均质量: 566.8485832
• 单一同位素质量: 565.05679486
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1c(F)cccc1Cl)c1ccc(cc1)Br)c1c([nH]3)cccc1)C
• Canonical SMILES: Brc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C28H22BrClFN3O2/c1-28-26-25(18-5-2-3-8-23(18)32-26)19(16-9-11-17(29)12-10-16)14-34(28)24(35)15-33(27(28)36)13-20-21(30)6-4-7-22(20)31/h2-12,19,32H,13-15H2,1H3/t19?,28-/m0/s1
• InChIKey: PIMHKNWCRJNCDR-JEBGQCBNSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(4-bromophenyl)-4-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-9-(4-bromophenyl)-4-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164269495
• PubChem CID: 16405121

理论计算性质

• Acid pKa: 14.902278
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.403382
• LogD (pH = 7.4): 5.403382
• Log P: 5.403382
• 摩尔折射率: 140.5684 cm^3
• 极化性: 54.664864 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds