1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-5-(1,2-dithiolan-3-yl)pentan-1-one

• ChemBase编号: 227177
• 分子式: C19H27NO3S2
• 平均质量: 381.55258
• 单一同位素质量: 381.14323573
• SMILES: N1(C(=O)CCCCC2SSCC2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCCCC1SSCC1
• InChI: InChI=1S/C19H27NO3S2/c1-22-17-11-14-7-9-20(13-15(14)12-18(17)23-2)19(21)6-4-3-5-16-8-10-24-25-16/h11-12,16H,3-10,13H2,1-2H3
• InChIKey: GZIOVSMXQGLXJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-5-(1,2-dithiolan-3-yl)pentan-1-one
• IUPAC传统名: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(1,2-dithiolan-3-yl)pentan-1-one

登记号

• PubChem SID: 164283087
• PubChem CID: 71754309

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.203207
• LogD (pH = 7.4): 3.203208
• Log P: 3.203208
• 摩尔折射率: 106.8356 cm^3
• 极化性: 41.534565 Å^3
• 极化表面积: 38.77 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