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

• ChemBase编号: 197879
• 分子式: C23H24N2O6
• 平均质量: 424.44646
• 单一同位素质量: 424.1634365
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCCc2cc(c(cc2)OC)OC)CCC1=O
• Canonical SMILES: COc1cc(CCNC(=O)[C@@H]2CCC(=O)N2C2OC(=O)c3c2cccc3)ccc1OC
• InChI: InChI=1S/C23H24N2O6/c1-29-18-9-7-14(13-19(18)30-2)11-12-24-21(27)17-8-10-20(26)25(17)22-15-5-3-4-6-16(15)23(28)31-22/h3-7,9,13,17,22H,8,10-12H2,1-2H3,(H,24,27)/t17-,22?/m0/s1
• InChIKey: ZZMNXGUTEAPNEO-LBOXEOMUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253789
• PubChem CID: 16399056

理论计算性质

• Acid pKa: 14.720191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1308348
• LogD (pH = 7.4): 2.1308348
• Log P: 2.1308348
• 摩尔折射率: 111.4039 cm^3
• 极化性: 43.269302 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 7
• 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