methyl (3R)-2-[(2,4-dimethoxyphenyl)carbamoyl]-1-(4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 195389
• 分子式: C29H29N3O6
• 平均质量: 515.55706
• 单一同位素质量: 515.20563566
• SMILES: N1(C(=O)Nc2c(cc(cc2)OC)OC)C(c2c(C[C@@H]1C(=O)OC)c1c([nH]2)cccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1N(C(=O)Nc2ccc(cc2OC)OC)[C@H](Cc2c1[nH]c1c2cccc1)C(=O)OC
• InChI: InChI=1S/C29H29N3O6/c1-35-18-11-9-17(10-12-18)27-26-21(20-7-5-6-8-22(20)30-26)16-24(28(33)38-4)32(27)29(34)31-23-14-13-19(36-2)15-25(23)37-3/h5-15,24,27,30H,16H2,1-4H3,(H,31,34)/t24-,27?/m1/s1
• InChIKey: PJIPYDGONPUTNF-DXDQHDRFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3R)-2-[(2,4-dimethoxyphenyl)carbamoyl]-1-(4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: methyl (3R)-2-[(2,4-dimethoxyphenyl)carbamoyl]-1-(4-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 164251299
• PubChem CID: 16398568

理论计算性质

• Acid pKa: 12.063471
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.2549477
• LogD (pH = 7.4): 4.2549386
• Log P: 4.2549477
• 摩尔折射率: 142.5487 cm^3
• 极化性: 55.67882 Å^3
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 7
• 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