benzyl (2S)-2-{[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl}pyrrolidine-1-carboxylate

• ChemBase编号: 293744
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: O=C(N1[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)CCC1)OCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)CC(C)C
• InChI: InChI=1S/C20H28N2O5/c1-14(2)12-16(19(24)26-3)21-18(23)17-10-7-11-22(17)20(25)27-13-15-8-5-4-6-9-15/h4-6,8-9,14,16-17H,7,10-13H2,1-3H3,(H,21,23)/t16-,17-/m0/s1
• InChIKey: NCECLGUVJMKAPA-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2S)-2-{[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl}pyrrolidine-1-carboxylate
• IUPAC传统名: benzyl (2S)-2-{[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl}pyrrolidine-1-carboxylate
• 别名: (S)-Benzyl 2-(((S)-1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl)pyrrolidine-1-carboxylate

登记号

• CAS号: 2873-37-2
• PubChem SID: 180679275
• PubChem CID: 9976822

理论计算性质

• Acid pKa: 12.26841
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7200503
• LogD (pH = 7.4): 2.720045
• Log P: 2.7200503
• 摩尔折射率: 99.6065 cm^3
• 极化性: 39.287388 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%