benzyl (2R)-2-{[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}-5-oxopyrrolidine-1-carboxylate

• ChemBase编号: 182787
• 分子式: C23H24N2O6
• 平均质量: 424.44646
• 单一同位素质量: 424.1634365
• SMILES: N1(C(=O)OCc2ccccc2)[C@@H](C(=O)N[C@@H](C(=O)OC)Cc2ccccc2)CCC1=O
• Canonical SMILES: COC(=O)[C@H](NC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C23H24N2O6/c1-30-22(28)18(14-16-8-4-2-5-9-16)24-21(27)19-12-13-20(26)25(19)23(29)31-15-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3,(H,24,27)/t18-,19-/m1/s1
• InChIKey: DNPLFIZIWSCIOS-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2R)-2-{[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}-5-oxopyrrolidine-1-carboxylate
• IUPAC传统名: benzyl (2R)-2-{[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}-5-oxopyrrolidine-1-carboxylate

登记号

• PubChem SID: 164238697
• PubChem CID: 16395535

理论计算性质

• Acid pKa: 12.023986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.708404
• LogD (pH = 7.4): 2.7083952
• Log P: 2.7084043
• 摩尔折射率: 110.5754 cm^3
• 极化性: 43.437866 Å^3
• 极化表面积: 102.01 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

• 分类: Rare Derivatives of Natural Compounds