1-[(4-methoxyphenyl)methyl]-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl acetate

• ChemBase编号: 172885
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: c1cncc(c1)C1N(C(=O)C(C1)OC(=O)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(CC(C1=O)OC(=O)C)c1cccnc1
• InChI: InChI=1S/C19H20N2O4/c1-13(22)25-18-10-17(15-4-3-9-20-11-15)21(19(18)23)12-14-5-7-16(24-2)8-6-14/h3-9,11,17-18H,10,12H2,1-2H3
• InChIKey: JBAJRUHBNRUKRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl acetate
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl acetate
• 别名: 1-(4-Methoxybenzyl)-3-acetoxynorcotinine; 3-(Acetyloxy)-1-[(4-methoxyphenyl)methyl]-5-(3-pyridinyl)-2-pyrrolidinone

登记号

• CAS号: 887406-83-9
• PubChem SID: 164228795
• PubChem CID: 4142692

理论计算性质

• Acid pKa: 18.800076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2062134
• LogD (pH = 7.4): 1.2737504
• Log P: 1.2747018
• 摩尔折射率: 90.9564 cm^3
• 极化性: 35.684086 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow Viscous Oil