2-[2-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 221699
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: c12C(N(CCN3C(c4c(cc(c(c4)OC)OC)CC3)C)CCc1cc(c(c2)OC)OC)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)CCN1CCc2c(C1C)cc(c(c2)OC)OC
• InChI: InChI=1S/C26H36N2O4/c1-17-21-15-25(31-5)23(29-3)13-19(21)7-9-27(17)11-12-28-10-8-20-14-24(30-4)26(32-6)16-22(20)18(28)2/h13-18H,7-12H2,1-6H3
• InChIKey: OIOVENDQAWCFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline

登记号

• PubChem SID: 164277609
• PubChem CID: 2877834

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1377238
• LogD (pH = 7.4): 3.168255
• Log P: 3.9400022
• 摩尔折射率: 128.542 cm^3
• 极化性: 49.842743 Å^3
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 7
• 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