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

• ChemBase编号: 197814
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCCC2=CCCCC2)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C21H24N2O4/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/h4-6,8-9,17,20H,1-3,7,10-13H2,(H,22,25)/t17-,20?/m0/s1
• InChIKey: HRFPACPHKQAZCX-DIMJTDRSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253724
• PubChem CID: 16399040

理论计算性质

• Acid pKa: 14.963659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5083618
• LogD (pH = 7.4): 2.5083618
• Log P: 2.5083618
• 摩尔折射率: 100.3829 cm^3
• 极化性: 38.68853 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