2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-1-(3-nitrophenyl)ethan-1-ol

• ChemBase编号: 185274
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: N1([C@H](c2c(cc(c(c2)OC)OC)CC1)C)CC(c1cc([N+](=O)[O-])ccc1)O
• Canonical SMILES: COc1cc2CCN([C@H](c2cc1OC)C)CC(c1cccc(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C20H24N2O5/c1-13-17-11-20(27-3)19(26-2)10-14(17)7-8-21(13)12-18(23)15-5-4-6-16(9-15)22(24)25/h4-6,9-11,13,18,23H,7-8,12H2,1-3H3/t13-,18?/m0/s1
• InChIKey: XFFHLKFEYXGVGD-FVRDMJKUSA-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-(3-nitrophenyl)ethan-1-ol
• IUPAC传统名: 2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(3-nitrophenyl)ethanol

登记号

• PubChem SID: 164241184
• PubChem CID: 16396238

理论计算性质

• Acid pKa: 13.845256
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.92080873
• LogD (pH = 7.4): 2.6224515
• Log P: 3.089886
• 摩尔折射率: 103.1553 cm^3
• 极化性: 39.20896 Å^3
• 极化表面积: 87.75 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: Rare Derivatives of Natural Compounds