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

• ChemBase编号: 199678
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)C(=O)CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C(=O)CN1CCc2c([C@@H]1C)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H26N2O4/c1-14-17-11-23(29-4)22(28-3)9-15(17)7-8-25(14)13-21(26)19-12-24-20-6-5-16(27-2)10-18(19)20/h5-6,9-12,14,24H,7-8,13H2,1-4H3/t14-/m0/s1
• InChIKey: PQYOHRVYXJEZLV-AWEZNQCLSA-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-(5-methoxy-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-(5-methoxy-1H-indol-3-yl)ethanone

登记号

• PubChem SID: 164255588
• PubChem CID: 6353726

理论计算性质

• Acid pKa: 13.441736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1628835
• LogD (pH = 7.4): 3.174281
• Log P: 3.2290766
• 摩尔折射率: 112.7069 cm^3
• 极化性: 44.50645 Å^3
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 6
• 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