(1S)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium

• ChemBase编号: 305154
• 分子式: C19H24NO3+
• 平均质量: 314.39876
• 单一同位素质量: 314.17561863
• SMILES: c1c(c(c2c(c1)CC[N+]([C@H]2Cc1ccc(cc1)O)(C)C)O)OC
• Canonical SMILES: COc1ccc2c(c1O)[C@H](Cc1ccc(cc1)O)[N+](CC2)(C)C
• InChI: InChI=1S/C19H23NO3/c1-20(2)11-10-14-6-9-17(23-3)19(22)18(14)16(20)12-13-4-7-15(21)8-5-13/h4-9,16H,10-12H2,1-3H3,(H-,21,22)/p+1/t16-/m0/s1
• InChIKey: POJZOQWVMMYVBU-INIZCTEOSA-O

名称和登记号

名称

• IUPAC标准名: (1S)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium
• IUPAC传统名: (1S)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium
• 别名: Oblongine

登记号

• CAS号: 60008-01-7

理论计算性质

• Acid pKa: 9.204543
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.88783807
• LogD (pH = 7.4): -0.39906242
• Log P: -0.89970607
• 摩尔折射率: 103.2867 cm^3
• 极化性: 35.260757 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder