methyl (3S)-2-acetyl-1-(2,3,4-trimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 196478
• 分子式: C24H26N2O6
• 平均质量: 438.47304
• 单一同位素质量: 438.17908656
• SMILES: c12c(C[C@H](N(C1c1c(c(c(cc1)OC)OC)OC)C(=O)C)C(=O)OC)c1c([nH]2)cccc1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(C(N1C(=O)C)c1ccc(c(c1OC)OC)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C24H26N2O6/c1-13(27)26-18(24(28)32-5)12-16-14-8-6-7-9-17(14)25-20(16)21(26)15-10-11-19(29-2)23(31-4)22(15)30-3/h6-11,18,21,25H,12H2,1-5H3/t18-,21?/m0/s1
• InChIKey: AIRRKTNJPGPNPX-YMXDCFFPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-2-acetyl-1-(2,3,4-trimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: methyl (3S)-2-acetyl-1-(2,3,4-trimethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 164252388
• PubChem CID: 16398788

理论计算性质

• Acid pKa: 15.167416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3472486
• LogD (pH = 7.4): 2.3472486
• Log P: 2.3472486
• 摩尔折射率: 117.4169 cm^3
• 极化性: 46.80982 Å^3
• 极化表面积: 90.09 Å^2
• 可自由旋转的化学键: 6
• 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