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

• ChemBase编号: 200597
• 分子式: C29H26ClN3O4
• 平均质量: 515.98744
• 单一同位素质量: 515.16118401
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccc(Cl)cc1)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C29H26ClN3O4/c1-36-24-12-9-18(13-25(24)37-2)28-27-21(20-5-3-4-6-22(20)31-27)14-23-29(35)32(16-26(34)33(23)28)15-17-7-10-19(30)11-8-17/h3-13,23,28,31H,14-16H2,1-2H3/t23-,28?/m0/s1
• InChIKey: XLADEEJCSSRHCR-UHFKCPIBSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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: 164256507
• PubChem CID: 16399672

理论计算性质

• Acid pKa: 15.169897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.029282
• LogD (pH = 7.4): 4.029282
• Log P: 4.029282
• 摩尔折射率: 140.6585 cm^3
• 极化性: 55.451904 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds