(2S)-9-(4-bromophenyl)-4-[2-(3-fluorophenyl)ethyl]-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: 207866
• 分子式: C29H25BrFN3O2
• 平均质量: 546.4301032
• 单一同位素质量: 545.11141728
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1cc(F)ccc1)c1ccc(cc1)Br)c1c([nH]3)cccc1)C
• Canonical SMILES: Brc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1cccc(c1)F
• InChI: InChI=1S/C29H25BrFN3O2/c1-29-27-26(22-7-2-3-8-24(22)32-27)23(19-9-11-20(30)12-10-19)16-34(29)25(35)17-33(28(29)36)14-13-18-5-4-6-21(31)15-18/h2-12,15,23,32H,13-14,16-17H2,1H3/t23?,29-/m0/s1
• InChIKey: DTYGVKSEAULCMT-IZCXSWDTSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(4-bromophenyl)-4-[2-(3-fluorophenyl)ethyl]-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-(3-fluorophenyl)ethyl]-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: 164263776
• PubChem CID: 16401957

理论计算性质

• Acid pKa: 14.902283
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.0879984
• LogD (pH = 7.4): 5.0879984
• Log P: 5.0879984
• 摩尔折射率: 140.5186 cm^3
• 极化性: 54.58292 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 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