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

• ChemBase编号: 190077
• 分子式: C23H22ClN3O2
• 平均质量: 407.89268
• 单一同位素质量: 407.14005464
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)Cc1c(Cl)cccc1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C23H22ClN3O2/c1-23(2)21-16(15-8-4-6-10-18(15)25-21)11-19-22(29)26(13-20(28)27(19)23)12-14-7-3-5-9-17(14)24/h3-10,19,25H,11-13H2,1-2H3/t19-/m0/s1
• InChIKey: AXIAQRDDVQNKEB-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[(2-chlorophenyl)methyl]-2,2-dimethyl-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-[(2-chlorophenyl)methyl]-2,2-dimethyl-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: 164245987
• PubChem CID: 7079102

理论计算性质

• Acid pKa: 15.214874
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2575362
• LogD (pH = 7.4): 3.2575362
• Log P: 3.2575362
• 摩尔折射率: 112.5063 cm^3
• 极化性: 44.51268 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: Rare Derivatives of Natural Compounds