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

• ChemBase编号: 205908
• 分子式: C26H28ClN3O2
• 平均质量: 449.97242
• 单一同位素质量: 449.18700483
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCC(C)C)c1c(Cl)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: CC(CCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1Cl)cccc3)C
• InChI: InChI=1S/C26H28ClN3O2/c1-16(2)12-13-29-15-22(31)30-14-19(17-8-4-6-10-20(17)27)23-18-9-5-7-11-21(18)28-24(23)26(30,3)25(29)32/h4-11,16,19,28H,12-15H2,1-3H3/t19?,26-/m0/s1
• InChIKey: YERCQOBOJFQDQM-SYCQMTRVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(2-chlorophenyl)-2-methyl-4-(3-methylbutyl)-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-(2-chlorophenyl)-2-methyl-4-(3-methylbutyl)-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: 164261818
• PubChem CID: 16401478

理论计算性质

• Acid pKa: 14.901651
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.378372
• LogD (pH = 7.4): 4.378372
• Log P: 4.378372
• 摩尔折射率: 126.5388 cm^3
• 极化性: 50.039368 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds