(2S)-N-[(3,4-dimethoxyphenyl)methyl]-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 197567
• 分子式: C22H22N2O6
• 平均质量: 410.41988
• 单一同位素质量: 410.14778643
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCc2cc(c(cc2)OC)OC)CCC1=O
• Canonical SMILES: COc1cc(CNC(=O)[C@@H]2CCC(=O)N2C2OC(=O)c3c2cccc3)ccc1OC
• InChI: InChI=1S/C22H22N2O6/c1-28-17-9-7-13(11-18(17)29-2)12-23-20(26)16-8-10-19(25)24(16)21-14-5-3-4-6-15(14)22(27)30-21/h3-7,9,11,16,21H,8,10,12H2,1-2H3,(H,23,26)/t16-,21?/m0/s1
• InChIKey: KWQCRZYZZUPADN-BJQOMGFOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(3,4-dimethoxyphenyl)methyl]-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[(3,4-dimethoxyphenyl)methyl]-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164253477
• PubChem CID: 16398995

理论计算性质

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.51652
• 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: 41.43426 Å^3
• 极化表面积: 94.17 Å^2

分子性质

产品相关信息

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