1-[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 199981
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)CN2CCOCC2)[C@@H](c2c(cc(c(c2)OC)O)CC1)C
• Canonical SMILES: COc1cc2c(cc1O)CCN([C@@H]2C)C(=O)CN1CCOCC1
• InChI: InChI=1S/C17H24N2O4/c1-12-14-10-16(22-2)15(20)9-13(14)3-4-19(12)17(21)11-18-5-7-23-8-6-18/h9-10,12,20H,3-8,11H2,1-2H3/t12-/m1/s1
• InChIKey: QEHHKGMHPPPFAW-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(morpholin-4-yl)ethanone

登记号

• PubChem SID: 164255891
• PubChem CID: 908328

理论计算性质

• Acid pKa: 9.847882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40313536
• LogD (pH = 7.4): 0.7998286
• Log P: 0.8097619
• 摩尔折射率: 87.5479 cm^3
• 极化性: 33.849216 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Base/Zwitterion(~1:3) 2 Conformers (3:1)
• 分类: Derivatives & analogs of Natural Compounds