(8S)-6-cyclohexyl-2-(2-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: 206136
• 分子式: C27H29N3O2
• 平均质量: 427.53806
• 单一同位素质量: 427.22597718
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCCCC1)c1c([nH]3)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(C2CCCCC2)C(=O)[C@H]2N1C(c1ccccc1C)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C27H29N3O2/c1-17-9-5-6-12-19(17)26-25-21(20-13-7-8-14-22(20)28-25)15-23-27(32)29(16-24(31)30(23)26)18-10-3-2-4-11-18/h5-9,12-14,18,23,26,28H,2-4,10-11,15-16H2,1H3/t23-,26?/m0/s1
• InChIKey: BDBPXXGUCDUYOI-ZZHFZYNASA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-cyclohexyl-2-(2-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-cyclohexyl-2-(2-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: 164262046
• PubChem CID: 16401534

理论计算性质

• Acid pKa: 15.169713
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.328799
• LogD (pH = 7.4): 4.328799
• Log P: 4.328799
• 摩尔折射率: 124.3701 cm^3
• 极化性: 49.22965 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 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