methyl 2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-1H,2H,3H,4H,6H,7H,7aH,12bH-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

• ChemBase编号: 125531
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C/OC)/C(=O)OC
• Canonical SMILES: CO/C=C(/[C@H]1C[C@@H]2N(C[C@H]1CC)CC[C@]1(C2=Nc2c1c(OC)ccc2)O)\C(=O)OC
• InChI: InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(27)20-17(7-6-8-19(20)29-3)24-21(23)18(25)11-15(14)16(13-28-2)22(26)30-4/h6-8,13-15,18,27H,5,9-12H2,1-4H3/t14-,15+,18+,23+/m1/s1
• InChIKey: RYENLSMHLCNXJT-QSTYWVLUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-1H,2H,3H,4H,6H,7H,7aH,12bH-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
• IUPAC传统名: methyl 2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-1H,2H,3H,4H,6H,7H,12bH-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
• 别名: 7α-Hydroxy-7H-mitragynine;9-Methoxycorynantheidine hydroxyindolenine; 7-Hydroxymitragynine

登记号

• CAS号: 174418-82-7
• PubChem SID: 162219881
• PubChem CID: 15764978; 44301524
• CHEMBL: 61630
• Chemspider ID: 23152144
• 维基百科标题: 7-Hydroxymitragynine

理论计算性质

• Acid pKa: 12.473693
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9340694
• LogD (pH = 7.4): 2.4871814
• Log P: 2.7483537
• 摩尔折射率: 115.3466 cm^3
• 极化性: 44.200966 Å^3
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.266
• pKa: 12.203
• pKb: 1.794