(3R,4S,6S)-3-ethenyl-6-[(R)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol

• ChemBase编号: 171258
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c12c(ccc(c1)OC)nccc2[C@H]([C@@H]1C[C@H]2[C@](CN1CC2)(O)C=C)O
• Canonical SMILES: C=C[C@]1(O)CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O
• InChI: InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/t13-,18-,19+,20-/m0/s1
• InChIKey: BSRUJCFCZKMFMB-JZOCTASASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S,6S)-3-ethenyl-6-[(R)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
• IUPAC传统名: (1S,3R,4S,6S)-3-ethenyl-6-[(R)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
• 别名: (3α,8α,9R)- 6'-methoxycinchonan-3,9-diol; (3R)-Hydroxyquinine; (3R)-3-Hydroxy Quinine

登记号

• CAS号: 128241-59-8
• PubChem SID: 164227168
• PubChem CID: 13217485

理论计算性质

• Acid pKa: 13.55172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3222476
• LogD (pH = 7.4): 0.4145601
• Log P: 1.6659791
• 摩尔折射率: 95.9137 cm^3
• 极化性: 38.94357 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 114-116°C

详细说明

Toronto Research Chemicals - H953245

Isomer of (3R)-3-Hydroxy Quinine