(2S)-9-(4-chlorophenyl)-4-[(4-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: 208457
• 分子式: C28H23ClFN3O2
• 平均质量: 487.9525232
• 单一同位素质量: 487.14628289
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccc(F)cc1)c1ccc(cc1)Cl)c1c([nH]3)cccc1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)Cl)cccc3
• InChI: InChI=1S/C28H23ClFN3O2/c1-28-26-25(21-4-2-3-5-23(21)31-26)22(18-8-10-19(29)11-9-18)15-33(28)24(34)16-32(27(28)35)14-17-6-12-20(30)13-7-17/h2-13,22,31H,14-16H2,1H3/t22?,28-/m0/s1
• InChIKey: QKMPUTZMPRIDII-WNWQKLGWSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(4-chlorophenyl)-4-[(4-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-chlorophenyl)-4-[(4-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: 164264367
• PubChem CID: 16402260

理论计算性质

• Acid pKa: 14.902278
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6346292
• LogD (pH = 7.4): 4.6346292
• Log P: 4.6346292
• 摩尔折射率: 132.9456 cm^3
• 极化性: 51.908306 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds