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

• ChemBase编号: 226536
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: c1(c(=O)c(coc1O)CN1Cc2c(cc(c(c2)OC)OC)CC1)CN1CCCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1coc(c(c1=O)CN1CCCC1)O
• InChI: InChI=1S/C22H28N2O5/c1-27-19-9-15-5-8-24(11-16(15)10-20(19)28-2)12-17-14-29-22(26)18(21(17)25)13-23-6-3-4-7-23/h9-10,14,26H,3-8,11-13H2,1-2H3
• InChIKey: ZCWWCOUUUKADOI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282446
• PubChem CID: 71753700

理论计算性质

• Acid pKa: 7.390683
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8033705
• LogD (pH = 7.4): 1.5027645
• Log P: 1.6460861
• 摩尔折射率: 121.3208 cm^3
• 极化性: 42.84336 Å^3
• 极化表面积: 71.47 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