2-(3-acetyl-1H-indol-1-yl)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 222046
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C23H24N2O4/c1-15(26)19-13-25(20-7-5-4-6-18(19)20)14-23(27)24-9-8-16-10-21(28-2)22(29-3)11-17(16)12-24/h4-7,10-11,13H,8-9,12,14H2,1-3H3
• InChIKey: UKHOOLCSSAFJJS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277956
• PubChem CID: 39377588

理论计算性质

• Acid pKa: 15.7156725
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4207432
• LogD (pH = 7.4): 2.4207432
• Log P: 2.4207432
• 摩尔折射率: 110.9928 cm^3
• 极化性: 43.58389 Å^3
• 极化表面积: 60.77 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

• 成盐信息: DMFA
• 简要说明: Rotamers (3:2)
• 分类: Derivatives & analogs of Natural Compounds