benzyl 5-oxo-1-(9-phenyl-9H-fluoren-9-yl)pyrrolidine-2-carboxylate

• ChemBase编号: 176040
• 分子式: C31H25NO3
• 平均质量: 459.5351
• 单一同位素质量: 459.18344367
• SMILES: c1cccc2c1C(c1c2cccc1)(c1ccccc1)N1C(=O)CCC1C(=O)OCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N1C1(c2ccccc2)c2ccccc2c2c1cccc2)OCc1ccccc1
• InChI: InChI=1S/C31H25NO3/c33-29-20-19-28(30(34)35-21-22-11-3-1-4-12-22)32(29)31(23-13-5-2-6-14-23)26-17-9-7-15-24(26)25-16-8-10-18-27(25)31/h1-18,28H,19-21H2
• InChIKey: KCKHRODMFLFGEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 5-oxo-1-(9-phenyl-9H-fluoren-9-yl)pyrrolidine-2-carboxylate
• IUPAC传统名: benzyl 5-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
• 别名: 4-Oxo-1-(9-phenylfluorenyl)-proline Benzyl Ester

登记号

• PubChem SID: 164231950
• PubChem CID: 45040167

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.0353084
• LogD (pH = 7.4): 6.0353084
• Log P: 6.0353084
• 摩尔折射率: 136.4946 cm^3
• 极化性: 53.918346 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMSO; Ethyl Acetate
• 外观: Pink Solid