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

• ChemBase编号: 195517
• 分子式: C20H17FN2O4
• 平均质量: 368.3583832
• 单一同位素质量: 368.11723525
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCc2ccc(F)cc2)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)NCc1ccc(cc1)F
• InChI: InChI=1S/C20H17FN2O4/c21-13-7-5-12(6-8-13)11-22-18(25)16-9-10-17(24)23(16)19-14-3-1-2-4-15(14)20(26)27-19/h1-8,16,19H,9-11H2,(H,22,25)/t16-,19?/m0/s1
• InChIKey: BIAUBSXSULNKBW-UCFFOFKASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251427
• PubChem CID: 16398595

理论计算性质

• Acid pKa: 14.078878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.300218
• LogD (pH = 7.4): 2.300218
• Log P: 2.300218
• 摩尔折射率: 93.9389 cm^3
• 极化性: 36.073322 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 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