2-[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 197441
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: c1(c([nH]c2c1cc(cc2)OC)C)C(=O)CN1[C@@H](c2c(cc(c(c2)OC)O)CC1)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)CN1CCc3c([C@H]1C)cc(c(c3)O)OC)c([nH]2)C
• InChI: InChI=1S/C23H26N2O4/c1-13-23(18-10-16(28-3)5-6-19(18)24-13)21(27)12-25-8-7-15-9-20(26)22(29-4)11-17(15)14(25)2/h5-6,9-11,14,24,26H,7-8,12H2,1-4H3/t14-/m1/s1
• InChIKey: FUXJCLUJRMGRSZ-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 2-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone

登记号

• PubChem SID: 164253351
• PubChem CID: 1751107

理论计算性质

• Acid pKa: 9.97667
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1290298
• LogD (pH = 7.4): 3.214317
• Log P: 3.282744
• 摩尔折射率: 113.3743 cm^3
• 极化性: 44.35371 Å^3
• 极化表面积: 74.79 Å^2
• 可自由旋转的化学键: 5
• 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