methyl 2-(2-methanesulfonyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate

• ChemBase编号: 233298
• 分子式: C15H21NO6S
• 平均质量: 343.39534
• 单一同位素质量: 343.1089584
• SMILES: S(=O)(=O)(N1C(c2c(cc(c(c2)OC)OC)CC1)CC(=O)OC)C
• Canonical SMILES: COC(=O)CC1c2cc(OC)c(cc2CCN1S(=O)(=O)C)OC
• InChI: InChI=1S/C15H21NO6S/c1-20-13-7-10-5-6-16(23(4,18)19)12(9-15(17)22-3)11(10)8-14(13)21-2/h7-8,12H,5-6,9H2,1-4H3
• InChIKey: ISNAZXQRXFYYDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-methanesulfonyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
• IUPAC传统名: methyl 2-(2-methanesulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)acetate
• 别名: methyl [6,7-dimethoxy-2-(methylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate

登记号

• MDL号: MFCD06660690
• PubChem SID: 164289208
• PubChem CID: 3760794

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.28177887
• LogD (pH = 7.4): 0.28177887
• Log P: 0.28177887
• 摩尔折射率: 83.9322 cm^3
• 极化性: 33.699345 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.339

产品相关信息

• 纯度: 95%