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

• ChemBase编号: 224378
• 分子式: C30H34N2O8
• 平均质量: 550.59956
• 单一同位素质量: 550.23151606
• SMILES: N1(C(=O)COc2c(=O)cc(oc2)CN2Cc3c(cc(c(c3)OC)OC)CC2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C30H34N2O8/c1-35-25-9-19-5-7-31(14-21(19)11-27(25)37-3)16-23-13-24(33)29(17-39-23)40-18-30(34)32-8-6-20-10-26(36-2)28(38-4)12-22(20)15-32/h9-13,17H,5-8,14-16,18H2,1-4H3
• InChIKey: XSDGBIOZLFLVET-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280288
• PubChem CID: 51052333

理论计算性质

• Acid pKa: 16.530195
• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 1.8977486
• LogD (pH = 7.4): 2.3280387
• Log P: 2.337523
• 摩尔折射率: 151.1411 cm^3
• 极化性: 57.253494 Å^3
• 极化表面积: 96.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds