10-bromo-16-(cyclohexylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

• ChemBase编号: 189447
• 分子式: C23H21BrN2O2
• 平均质量: 437.32904
• 单一同位素质量: 436.07863992
• SMILES: c12c(c(=O)n(c3c1c(c(=O)c1c2cccc1)c(cc3)Br)C)NC1CCCCC1
• Canonical SMILES: O=c1n(C)c2ccc(c3c2c(c1NC1CCCCC1)c1ccccc1c3=O)Br
• InChI: InChI=1S/C23H21BrN2O2/c1-26-17-12-11-16(24)19-20(17)18(14-9-5-6-10-15(14)22(19)27)21(23(26)28)25-13-7-3-2-4-8-13/h5-6,9-13,25H,2-4,7-8H2,1H3
• InChIKey: CQWSGUJYXVCZBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-bromo-16-(cyclohexylamino)-14-methyl-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione
• IUPAC传统名: 10-bromo-16-(cyclohexylamino)-14-methyl-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

登记号

• PubChem SID: 164245357
• PubChem CID: 1630277

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4970417
• LogD (pH = 7.4): 4.497112
• Log P: 4.4971123
• 摩尔折射率: 123.5018 cm^3
• 极化性: 43.06074 Å^3
• 极化表面积: 49.41 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