(2R)-1-{[2-(ethoxycarbonyl)-7-hydroxy-4-oxo-3-phenoxy-4H-chromen-8-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 182524
• 分子式: C24H23NO8
• 平均质量: 453.44132
• 单一同位素质量: 453.1423667
• SMILES: c1(c(c(=O)c2c(o1)c(CN1[C@@H](C(=O)O)CCC1)c(cc2)O)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(CN3CCC[C@@H]3C(=O)O)c(O)ccc2c(=O)c1Oc1ccccc1
• InChI: InChI=1S/C24H23NO8/c1-2-31-24(30)22-21(32-14-7-4-3-5-8-14)19(27)15-10-11-18(26)16(20(15)33-22)13-25-12-6-9-17(25)23(28)29/h3-5,7-8,10-11,17,26H,2,6,9,12-13H2,1H3,(H,28,29)/t17-/m1/s1
• InChIKey: ZJWJQZNEDYLNOO-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-{[2-(ethoxycarbonyl)-7-hydroxy-4-oxo-3-phenoxy-4H-chromen-8-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2R)-1-{[2-(ethoxycarbonyl)-7-hydroxy-4-oxo-3-phenoxychromen-8-yl]methyl}pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164238434
• PubChem CID: 6568811

理论计算性质

• Acid pKa: 0.5459371
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.07149239
• LogD (pH = 7.4): -1.3133771
• Log P: 0.5897061
• 摩尔折射率: 118.2329 cm^3
• 极化性: 45.203445 Å^3
• 极化表面积: 122.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Conformers Rotamers
• 分类: Rare Derivatives of Natural Compounds