1-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2-(2-methoxy-2-oxoethyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium bromide

• ChemBase编号: 199659
• 分子式: C22H28BrNO5
• 平均质量: 466.36542
• 单一同位素质量: 465.115085
• SMILES: [N+]1(C(c2c(cc(c(c2)OC)OC)CC1)Cc1ccc(cc1)O)(CC(=O)OC)C.[Br-]
• Canonical SMILES: COC(=O)C[N+]1(C)CCc2c(C1Cc1ccc(cc1)O)cc(c(c2)OC)OC.[Br-]
• InChI: InChI=1S/C22H27NO5.BrH/c1-23(14-22(25)28-4)10-9-16-12-20(26-2)21(27-3)13-18(16)19(23)11-15-5-7-17(24)8-6-15;/h5-8,12-13,19H,9-11,14H2,1-4H3;1H
• InChIKey: KKPQXUKEZHZTLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2-(2-methoxy-2-oxoethyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium bromide
• IUPAC传统名: 1-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2-(2-methoxy-2-oxoethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium bromide

登记号

• PubChem SID: 164255569
• PubChem CID: 52993870

理论计算性质

• Acid pKa: 10.058928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1285785
• LogD (pH = 7.4): -1.0337595
• Log P: -1.1299347
• 摩尔折射率: 118.6227 cm^3
• 极化性: 41.629513 Å^3
• 极化表面积: 64.99 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

• 成盐信息: Br-
• 简要说明: N-C Diastereomers
• 分类: Derivatives & analogs of Natural Compounds