(2S)-N-benzyl-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 196430
• 分子式: C22H22N2O6
• 平均质量: 410.41988
• 单一同位素质量: 410.14778643
• SMILES: C1(N2[C@H](C(=O)NCc3ccccc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NCc1ccccc1
• InChI: InChI=1S/C22H22N2O6/c1-28-16-10-8-14-18(19(16)29-2)22(27)30-21(14)24-15(9-11-17(24)25)20(26)23-12-13-6-4-3-5-7-13/h3-8,10,15,21H,9,11-12H2,1-2H3,(H,23,26)/t15-,21?/m0/s1
• InChIKey: YDFNCVPEBZBHFU-ZDGMYTEDSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-benzyl-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-benzyl-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

登记号

• PubChem SID: 164252340
• PubChem CID: 16398779

理论计算性质

• Acid pKa: 14.420749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8421736
• LogD (pH = 7.4): 1.8421736
• Log P: 1.8421736
• 摩尔折射率: 106.6489 cm^3
• 极化性: 41.43749 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds