5-bromo-6-hydroxy-3,4-dimethyl-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2,4,6,9,11,13,15-heptaen-8-one

• ChemBase编号: 181559
• 分子式: C19H16BrNO2
• 平均质量: 370.23984
• 单一同位素质量: 369.03644076
• SMILES: n12c(cc(=O)c3c1c(c(c(c3O)Br)C)C)c1c(CC2)cccc1
• Canonical SMILES: Brc1c(C)c(C)c2c(c1O)c(=O)cc1n2CCc2c1cccc2
• InChI: InChI=1S/C19H16BrNO2/c1-10-11(2)18-16(19(23)17(10)20)15(22)9-14-13-6-4-3-5-12(13)7-8-21(14)18/h3-6,9,23H,7-8H2,1-2H3
• InChIKey: KBPAAENVWPYOKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-6-hydroxy-3,4-dimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2,4,6,9,11,13,15-heptaen-8-one
• IUPAC传统名: 5-bromo-6-hydroxy-3,4-dimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2,4,6,9,11,13,15-heptaen-8-one

登记号

• PubChem SID: 164237469
• PubChem CID: 13841186

理论计算性质

• Acid pKa: 9.309742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.265619
• LogD (pH = 7.4): 5.2604113
• Log P: 5.2656856
• 摩尔折射率: 97.9323 cm^3
• 极化性: 35.473717 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Tautomers
• 分类: Rare Derivatives of Natural Compounds