tert-butyl 1-[2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl]pyrrolidine-2-carboxylate

• ChemBase编号: 172927
• 分子式: C21H25NO6
• 平均质量: 387.4263
• 单一同位素质量: 387.16818753
• SMILES: c1c(cc2c(c1)c(cc(=O)o2)CC(=O)N1CCCC1C(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCCC1C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H25NO6/c1-21(2,3)28-20(25)16-6-5-9-22(16)18(23)10-13-11-19(24)27-17-12-14(26-4)7-8-15(13)17/h7-8,11-12,16H,5-6,9-10H2,1-4H3
• InChIKey: YHXXQXSTSPQMGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 1-[2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl]pyrrolidine-2-carboxylate
• IUPAC传统名: tert-butyl 1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxylate
• 别名: 1-[(7-Methoxy-2-oxo-2H-1-benzopyran-4-yl)acetyl]-L-proline tert-Butyl Ester; 7-Methoxycoumarin-4-Acetyl-L-proline tert-Butyl Ester

登记号

• PubChem SID: 164228837
• PubChem CID: 57366023

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9854101
• LogD (pH = 7.4): 1.9854101
• Log P: 1.9854101
• 摩尔折射率: 102.1214 cm^3
• 极化性: 39.76289 Å^3
• 极化表面积: 82.14 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; Dimethylformamide
• 外观: Slightly-Yellow Solid

详细说明

Toronto Research Chemicals - M262360

A fluorescent substrate derivative.

参考文献

• Knight, C.G., et al.: FEBS, 296 (3)
• 263-266 (1992)