2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-1-(2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 199788
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(c([nH]c2c1cccc2)C)C(=O)CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)CC(=O)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H26N2O3/c1-14-23(17-7-5-6-8-19(17)24-14)20(26)13-25-10-9-16-11-21(27-3)22(28-4)12-18(16)15(25)2/h5-8,11-12,15,24H,9-10,13H2,1-4H3/t15-/m0/s1
• InChIKey: WWGKRJJALJMHDL-HNNXBMFYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255698
• PubChem CID: 6348121

理论计算性质

• Acid pKa: 13.44735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3673494
• LogD (pH = 7.4): 3.5082896
• Log P: 3.5863092
• 摩尔折射率: 111.3934 cm^3
• 极化性: 43.769115 Å^3
• 极化表面积: 54.56 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