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

• ChemBase编号: 814629
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: O(C(=O)C)[C@@H](c1c2c(ccc(c2)OC)ncc1)[C@@H]1N2CC[C@@H](C1)/C(=C/C)/C2
• Canonical SMILES: C/C=C/1\CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)OC(=O)C
• InChI: InChI=1S/C22H26N2O3/c1-4-15-13-24-10-8-16(15)11-21(24)22(27-14(2)25)18-7-9-23-20-6-5-17(26-3)12-19(18)20/h4-7,9,12,16,21-22H,8,10-11,13H2,1-3H3/b15-4+/t16-,21+,22-/m0/s1
• InChIKey: UVUZUZKZOWNTJI-JJJURRGRSA-N

名称和登记号

名称

• IUPAC标准名: (S)-[(2R,4S,5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methyl acetate
• IUPAC传统名: (S)-[(2R,4S,5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methyl acetate
• 别名: (S)-((2R,4S,Z)-5-ethylidenequinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl acetate

登记号

• CAS号: 139239-49-9

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.71135813
• LogD (pH = 7.4): 2.436873
• Log P: 2.9309516
• 摩尔折射率: 104.574 cm^3
• 极化性: 42.157692 Å^3
• 极化表面积: 51.66 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

• 纯度: 98%