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

• ChemBase编号: 814635
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: O(C(=O)C)[C@H]([C@@H]1N2CC[C@@H](C1)C(=O)C2)c1c2c(ccc(c2)OC)ncc1
• Canonical SMILES: COc1ccc2c(c1)c(ccn2)[C@@H]([C@H]1C[C@@H]2CCN1CC2=O)OC(=O)C
• InChI: InChI=1S/C20H22N2O4/c1-12(23)26-20(18-9-13-6-8-22(18)11-19(13)24)15-5-7-21-17-4-3-14(25-2)10-16(15)17/h3-5,7,10,13,18,20H,6,8-9,11H2,1-2H3/t13-,18+,20-/m0/s1
• InChIKey: JYRRDLVMUWTZKM-VIZZQPHQSA-N

名称和登记号

名称

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

登记号

• CAS号: 60723-43-5

理论计算性质

• Acid pKa: 18.178755
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7798647
• LogD (pH = 7.4): 1.8877139
• Log P: 1.8892487
• 摩尔折射率: 95.1433 cm^3
• 极化性: 38.77209 Å^3
• 极化表面积: 68.73 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%