2-[(tert-butoxy)carbonyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

• ChemBase编号: 810477
• 分子式: C19H27NO6
• 平均质量: 365.42078
• 单一同位素质量: 365.18383759
• SMILES: c1(cc2c(cc1OCC)CCN(C2C(=O)O)C(=O)OC(C)(C)C)OCC
• Canonical SMILES: CCOc1cc2c(cc1OCC)CCN(C2C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H27NO6/c1-6-24-14-10-12-8-9-20(18(23)26-19(3,4)5)16(17(21)22)13(12)11-15(14)25-7-2/h10-11,16H,6-9H2,1-5H3,(H,21,22)
• InChIKey: SAPMPDOZKGZFPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(tert-butoxy)carbonyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• IUPAC传统名: 2-(tert-butoxycarbonyl)-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• 别名: 6,7-DIETHOXY-3,4-DIHYDRO-1H-ISOQUINOLINE-1,2-DICARBOXYLIC ACID 2-TERT-BUTYL ESTER

理论计算性质

• Acid pKa: 3.6266508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0732474
• LogD (pH = 7.4): -0.3906635
• Log P: 2.9428892
• 摩尔折射率: 95.8642 cm^3
• 极化性: 37.35791 Å^3
• 极化表面积: 85.3 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

• 纯度: 98%