(2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 197462
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCCc2ccccc2)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)NCCc1ccccc1
• InChI: InChI=1S/C21H20N2O4/c24-18-11-10-17(19(25)22-13-12-14-6-2-1-3-7-14)23(18)20-15-8-4-5-9-16(15)21(26)27-20/h1-9,17,20H,10-13H2,(H,22,25)/t17-,20?/m0/s1
• InChIKey: MWSJJLKAEKRAGV-DIMJTDRSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253372
• PubChem CID: 16398973

理论计算性质

• Acid pKa: 14.901709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4461772
• LogD (pH = 7.4): 2.4461772
• Log P: 2.4461772
• 摩尔折射率: 98.4775 cm^3
• 极化性: 38.196266 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 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