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

• ChemBase编号: 188234
• 分子式: C15H22ClNO4
• 平均质量: 315.79248
• 单一同位素质量: 315.12373587
• SMILES: c12[C@@H](N(CCC(=O)O)CCc1cc(c(c2)OC)OC)C.Cl
• Canonical SMILES: C[C@@H]1N(CCC(=O)O)CCc2c1cc(OC)c(c2)OC.Cl
• InChI: InChI=1S/C15H21NO4.ClH/c1-10-12-9-14(20-3)13(19-2)8-11(12)4-6-16(10)7-5-15(17)18;/h8-10H,4-7H2,1-3H3,(H,17,18);1H/t10-;/m0./s1
• InChIKey: CBFOOONJGHRANI-PPHPATTJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244144
• PubChem CID: 52993579

理论计算性质

• Acid pKa: 3.027113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9580782
• LogD (pH = 7.4): -0.98873967
• Log P: -0.9581721
• 摩尔折射率: 76.0395 cm^3
• 极化性: 29.49738 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 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