(R)-[(2S,4S,5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol

• ChemBase编号: 171615
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c1(ccc2c(c1)c(ccn2)[C@H]([C@H]1N2CC[C@@H](C1)/C(=C/C)/C2)O)OC
• Canonical SMILES: C/C=C/1\CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O
• InChI: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,14,19-20,23H,7,9-10,12H2,1-2H3/b13-3+/t14-,19-,20+/m0/s1
• InChIKey: DTEXULLZKFAGHZ-CKXMZTLZSA-N

名称和登记号

名称

• IUPAC标准名: (R)-[(2S,4S,5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol
• IUPAC传统名: (R)-[(1S,2S,4S,5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol
• 别名: (8α,9R)- 3,10-Didehydro-10,11-dihydro-6'-methoxycinchonan-9-ol; Isoquinine

登记号

• CAS号: 697260-51-8
• PubChem SID: 164227525
• PubChem CID: 11290292

理论计算性质

• Acid pKa: 13.890839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18157814
• LogD (pH = 7.4): 1.6045399
• Log P: 2.4898262
• 摩尔折射率: 95.4225 cm^3
• 极化性: 38.350784 Å^3
• 极化表面积: 45.59 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

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: White Solid
• 熔点: 180-182°C

安全信息

• 保存条件: Refrigerator