methyl 3-[1-(furan-2-yl)-2-nitroethyl]-4-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylate

• ChemBase编号: 180754
• 分子式: C19H20N2O6
• 平均质量: 372.3719
• 单一同位素质量: 372.13213637
• SMILES: C1(C(c2occc2)C[N+](=O)[O-])(C(=O)NCC1c1ccc(cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)C1(C(=O)NCC1c1ccc(cc1)C)C(c1ccco1)C[N+](=O)[O-]
• InChI: InChI=1S/C19H20N2O6/c1-12-5-7-13(8-6-12)14-10-20-17(22)19(14,18(23)26-2)15(11-21(24)25)16-4-3-9-27-16/h3-9,14-15H,10-11H2,1-2H3,(H,20,22)
• InChIKey: AGXMJTBTKRHSRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(furan-2-yl)-2-nitroethyl]-4-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylate
• IUPAC传统名: methyl 3-[1-(furan-2-yl)-2-nitroethyl]-4-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylate

登记号

• PubChem SID: 164236664
• PubChem CID: 4204533

理论计算性质

• Acid pKa: 5.0134087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2521946
• LogD (pH = 7.4): -0.42145106
• Log P: 1.8598506
• 摩尔折射率: 95.2962 cm^3
• 极化性: 36.5274 Å^3
• 极化表面积: 114.36 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: Diastereomers (3:2)
• 分类: Rare Derivatives of Natural Compounds