(1S)-N-benzyl-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 194209
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)NCc2ccccc2)[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-14-17-12-19(25-3)18(24-2)11-16(17)9-10-22(14)20(23)21-13-15-7-5-4-6-8-15/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,21,23)/t14-/m0/s1
• InChIKey: OWCGKLNTYTZYPK-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-N-benzyl-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: (1S)-N-benzyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

登记号

• PubChem SID: 164250119
• PubChem CID: 7082796

理论计算性质

• Acid pKa: 14.915728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8972616
• LogD (pH = 7.4): 2.8972616
• Log P: 2.8972616
• 摩尔折射率: 97.7127 cm^3
• 极化性: 37.613117 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds