6-(benzyloxy)-1-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 190042
• 分子式: C28H28N2O6
• 平均质量: 488.53172
• 单一同位素质量: 488.19473663
• SMILES: c12c(c3c([nH]1)ccc(c3)OCc1ccccc1)CC(NC2c1cc(c(c(c1)OC)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1NC(Cc2c1[nH]c1c2cc(cc1)OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C28H28N2O6/c1-33-23-11-17(12-24(34-2)27(23)35-3)25-26-20(14-22(30-25)28(31)32)19-13-18(9-10-21(19)29-26)36-15-16-7-5-4-6-8-16/h4-13,22,25,29-30H,14-15H2,1-3H3,(H,31,32)
• InChIKey: VRKRWENUJHICRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: 6-(benzyloxy)-1-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

登记号

• PubChem SID: 164245952
• PubChem CID: 3752816

理论计算性质

• Acid pKa: 1.190672
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.6896181
• LogD (pH = 7.4): 1.6159835
• Log P: 1.6902927
• 摩尔折射率: 134.1577 cm^3
• 极化性: 53.448902 Å^3
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereoisomers
• 分类: Derivatives & analogs of Natural Compounds