2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]acetic acid hydrochloride

• ChemBase编号: 188289
• 分子式: C14H20ClNO4
• 平均质量: 301.7659
• 单一同位素质量: 301.10808581
• SMILES: N1([C@H](c2c(cc(c(c2)OC)OC)CC1)C)CC(=O)O.Cl
• Canonical SMILES: C[C@@H]1N(CC(=O)O)CCc2c1cc(OC)c(c2)OC.Cl
• InChI: InChI=1S/C14H19NO4.ClH/c1-9-11-7-13(19-3)12(18-2)6-10(11)4-5-15(9)8-14(16)17;/h6-7,9H,4-5,8H2,1-3H3,(H,16,17);1H/t9-;/m0./s1
• InChIKey: VDINPJVBBQWXSE-FVGYRXGTSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]acetic acid hydrochloride
• IUPAC传统名: [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid hydrochloride

登记号

• PubChem SID: 164244199
• PubChem CID: 52993586

理论计算性质

• Acid pKa: 1.142685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.193154
• LogD (pH = 7.4): -1.2197378
• Log P: -1.1929462
• 摩尔折射率: 71.3401 cm^3
• 极化性: 27.661934 Å^3
• 极化表面积: 59.0 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

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds