2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-5-hydroxy-4H-pyran-4-one

• ChemBase编号: 222798
• 分子式: C17H19NO5
• 平均质量: 317.33646
• 单一同位素质量: 317.12632271
• SMILES: c1c(=O)c(coc1CN1Cc2c(cc(c(c2)OC)OC)CC1)O
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)O
• InChI: InChI=1S/C17H19NO5/c1-21-16-5-11-3-4-18(8-12(11)6-17(16)22-2)9-13-7-14(19)15(20)10-23-13/h5-7,10,20H,3-4,8-9H2,1-2H3
• InChIKey: GUTCFBBJIMNIIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-5-hydroxy-4H-pyran-4-one
• IUPAC传统名: 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxypyran-4-one

登记号

• PubChem SID: 164278708
• PubChem CID: 45490482

理论计算性质

• Acid pKa: 9.405546
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2174407
• LogD (pH = 7.4): 1.6434934
• Log P: 1.6572835
• 摩尔折射率: 87.8411 cm^3
• 极化性: 32.851368 Å^3
• 极化表面积: 68.23 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