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

• ChemBase编号: 200157
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(c[nH]c2c1cccc2)C(=O)CN1[C@@H](c2c(cc(c(c2)OC)O)CC1)C
• Canonical SMILES: COc1cc2c(cc1O)CCN([C@@H]2C)CC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H22N2O3/c1-13-16-10-21(26-2)19(24)9-14(16)7-8-23(13)12-20(25)17-11-22-18-6-4-3-5-15(17)18/h3-6,9-11,13,22,24H,7-8,12H2,1-2H3/t13-/m1/s1
• InChIKey: LLVSVKHRBSSHMR-CYBMUJFWSA-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-(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-(1H-indol-3-yl)ethanone

登记号

• PubChem SID: 164256067
• PubChem CID: 7087511

理论计算性质

• Acid pKa: 9.976489
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0887468
• LogD (pH = 7.4): 3.1726754
• Log P: 3.2408538
• 摩尔折射率: 101.7614 cm^3
• 极化性: 40.08626 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