5-hydroxy-2-methoxy-11-methyl-3H,4H-1,7λ5-[1λ5]pyrido[1,2-a][1λ5,3]diazocin-7-ylium bromide

• ChemBase编号: 201224
• 分子式: C12H15BrN2O2
• 平均质量: 299.1637
• 单一同位素质量: 298.03168973
• SMILES: [n+]12c(N=C(CCC(=C1)O)OC)c(ccc2)C.[Br-]
• Canonical SMILES: COC1=Nc2c(C)ccc[n+]2C=C(CC1)O.[Br-]
• InChI: InChI=1S/C12H14N2O2.BrH/c1-9-4-3-7-14-8-10(15)5-6-11(16-2)13-12(9)14;/h3-4,7-8H,5-6H2,1-2H3;1H/b10-8+
• InChIKey: KLLVWBCBDAEGKS-VRTOBVRTSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-2-methoxy-11-methyl-3H,4H-1,7λ^5-[1λ^5]pyrido[1,2-a][1λ^5,3]diazocin-7-ylium bromide
• IUPAC传统名: 5-hydroxy-2-methoxy-11-methyl-3H,4H-1,7λ^5-[1λ^5]pyrido[1,2-a][1λ^5,3]diazocin-7-ylium bromide

登记号

• PubChem SID: 164257134
• PubChem CID: 44667689

理论计算性质

• Acid pKa: 4.199782
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.865571
• LogD (pH = 7.4): -2.8795688
• Log P: -2.650292
• 摩尔折射率: 64.356 cm^3
• 极化性: 23.624174 Å^3
• 极化表面积: 45.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Br-
• 简要说明: (+)Tautomers
• 分类: Derivatives & analogs of Natural Compounds