(1R)-2-(4,5-dimethylfuran-2-carbonyl)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol

• ChemBase编号: 193301
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: N1(C(=O)c2oc(c(c2)C)C)[C@@H](c2c(cc(c(c2)OC)O)CC1)C
• Canonical SMILES: COc1cc2c(cc1O)CCN([C@@H]2C)C(=O)c1oc(c(c1)C)C
• InChI: InChI=1S/C18H21NO4/c1-10-7-17(23-12(10)3)18(21)19-6-5-13-8-15(20)16(22-4)9-14(13)11(19)2/h7-9,11,20H,5-6H2,1-4H3/t11-/m1/s1
• InChIKey: BQBXDBKUCMVAKZ-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-2-(4,5-dimethylfuran-2-carbonyl)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol
• IUPAC传统名: (1R)-2-(4,5-dimethylfuran-2-carbonyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol

登记号

• PubChem SID: 164249211
• PubChem CID: 906503

理论计算性质

• Acid pKa: 9.847841
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7641482
• LogD (pH = 7.4): 2.7626321
• Log P: 2.7641675
• 摩尔折射率: 88.2967 cm^3
• 极化性: 32.92997 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers&Isomers
• 分类: Derivatives & analogs of Natural Compounds