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

• ChemBase编号: 201404
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(c([nH]c2c1cccc2)C)C(=O)CN1[C@@H](c2c(cc(c(c2)OC)O)CC1)C
• Canonical SMILES: COc1cc2c(cc1O)CCN([C@@H]2C)CC(=O)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H24N2O3/c1-13-22(16-6-4-5-7-18(16)23-13)20(26)12-24-9-8-15-10-19(25)21(27-3)11-17(15)14(24)2/h4-7,10-11,14,23,25H,8-9,12H2,1-3H3/t14-/m1/s1
• InChIKey: UIDIDRUAVRZRAM-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-(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-(2-methyl-1H-indol-3-yl)ethanone

登记号

• PubChem SID: 164257314
• PubChem CID: 1759802

理论计算性质

• Acid pKa: 9.97666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2112637
• LogD (pH = 7.4): 3.3593924
• Log P: 3.4404151
• 摩尔折射率: 106.9111 cm^3
• 极化性: 41.85046 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 4
• 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