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

• ChemBase编号: 199324
• 分子式: C28H24ClN3O2
• 平均质量: 469.96206
• 单一同位素质量: 469.1557047
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2ccc(Cl)cc2)Cc2c(C1c1ccc(cc1)C)[nH]c1c2cccc1
• Canonical SMILES: Cc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C28H24ClN3O2/c1-17-6-10-19(11-7-17)27-26-22(21-4-2-3-5-23(21)30-26)14-24-28(34)31(16-25(33)32(24)27)15-18-8-12-20(29)13-9-18/h2-13,24,27,30H,14-16H2,1H3/t24-,27?/m0/s1
• InChIKey: ITKPCJUMRYAJQU-BXXZMZEQSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)-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)-6-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)-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: 164255234
• PubChem CID: 16399376

理论计算性质

• Acid pKa: 15.169932
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.858046
• LogD (pH = 7.4): 4.858046
• Log P: 4.858046
• 摩尔折射率: 132.7733 cm^3
• 极化性: 52.188297 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