benzyl (2S)-2-[(4-nitrophenyl)carbamoyl]-5-oxopyrrolidine-1-carboxylate

• ChemBase编号: 106613
• 分子式: C19H17N3O6
• 平均质量: 383.35478
• 单一同位素质量: 383.11173528
• SMILES: [O-][N+](=O)c1ccc(cc1)NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C(=O)OCc1ccccc1)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C19H17N3O6/c23-17-11-10-16(18(24)20-14-6-8-15(9-7-14)22(26)27)21(17)19(25)28-12-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,20,24)/t16-/m0/s1
• InChIKey: RHEUUTYLSPLBKY-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2S)-2-[(4-nitrophenyl)carbamoyl]-5-oxopyrrolidine-1-carboxylate
• IUPAC传统名: benzyl (2S)-2-[(4-nitrophenyl)carbamoyl]-5-oxopyrrolidine-1-carboxylate
• 别名: Z-pGlu-PNA; Z-pGlu-paranitroanilide

登记号

• PubChem SID: 162105549
• PubChem CID: 25108771

理论计算性质

• Acid pKa: 12.157292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.816989
• LogD (pH = 7.4): 2.8169816
• Log P: 2.816989
• 摩尔折射率: 99.4919 cm^3
• 极化性: 37.212498 Å^3
• 极化表面积: 121.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true