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

• ChemBase编号: 188813
• 分子式: C17H19NO4
• 平均质量: 301.33706
• 单一同位素质量: 301.13140809
• SMILES: N1(C(=O)c2oc(cc2)C)[C@@H](c2c(cc(c(c2)OC)O)CC1)C
• Canonical SMILES: COc1cc2c(cc1O)CCN([C@@H]2C)C(=O)c1ccc(o1)C
• InChI: InChI=1S/C17H19NO4/c1-10-4-5-15(22-10)17(20)18-7-6-12-8-14(19)16(21-3)9-13(12)11(18)2/h4-5,8-9,11,19H,6-7H2,1-3H3/t11-/m1/s1
• InChIKey: GPYNTLZMLIHFFR-LLVKDONJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244723
• PubChem CID: 904654

理论计算性质

• Acid pKa: 9.847841
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.250727
• LogD (pH = 7.4): 2.2492108
• Log P: 2.2507463
• 摩尔折射率: 83.2555 cm^3
• 极化性: 31.17106 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: 2 Rotamers (2:1)
• 分类: Derivatives & analogs of Natural Compounds