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

• ChemBase编号: 227104
• 分子式: C27H30N2O5
• 平均质量: 462.5375
• 单一同位素质量: 462.21547207
• SMILES: c1(c(=O)c(coc1O)CN1Cc2c(CC1)cccc2)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1c(O)occ(c1=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H30N2O5/c1-32-24-11-19-8-10-29(14-21(19)12-25(24)33-2)16-23-26(30)22(17-34-27(23)31)15-28-9-7-18-5-3-4-6-20(18)13-28/h3-6,11-12,17,31H,7-10,13-16H2,1-2H3
• InChIKey: XYCONEYAUYTWQE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283014
• PubChem CID: 71754241

理论计算性质

• Acid pKa: 8.091159
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2286644
• LogD (pH = 7.4): 3.1899543
• Log P: 3.1465373
• 摩尔折射率: 141.702 cm^3
• 极化性: 50.504818 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