(8S)-2-(3-bromophenyl)-6-[2-(2-fluorophenyl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 207331
• 分子式: C28H23BrFN3O2
• 平均质量: 532.4035232
• 单一同位素质量: 531.09576721
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1c(F)cccc1)c1c([nH]3)cccc1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCc1ccccc1F
• InChI: InChI=1S/C28H23BrFN3O2/c29-19-8-5-7-18(14-19)27-26-21(20-9-2-4-11-23(20)31-26)15-24-28(35)32(16-25(34)33(24)27)13-12-17-6-1-3-10-22(17)30/h1-11,14,24,27,31H,12-13,15-16H2/t24-,27?/m0/s1
• InChIKey: AQBSIAKZCJZGKM-BXXZMZEQSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(3-bromophenyl)-6-[2-(2-fluorophenyl)ethyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-2-(3-bromophenyl)-6-[2-(2-fluorophenyl)ethyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164263241
• PubChem CID: 16401823

理论计算性质

• Acid pKa: 15.16993
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.940696
• LogD (pH = 7.4): 4.940696
• Log P: 4.940696
• 摩尔折射率: 135.5215 cm^3
• 极化性: 52.74757 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

• 分类: Derivatives & analogs of Natural Compounds