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

• ChemBase编号: 181632
• 分子式: C22H21NO7
• 平均质量: 411.40464
• 单一同位素质量: 411.13180202
• SMILES: c1(c2c(c(=O)c(co2)Oc2ccc(cc2)OC)ccc1O)CN1[C@@H](C(=O)O)CCC1
• Canonical SMILES: COc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2CN1CCC[C@@H]1C(=O)O)O
• InChI: InChI=1S/C22H21NO7/c1-28-13-4-6-14(7-5-13)30-19-12-29-21-15(20(19)25)8-9-18(24)16(21)11-23-10-2-3-17(23)22(26)27/h4-9,12,17,24H,2-3,10-11H2,1H3,(H,26,27)/t17-/m1/s1
• InChIKey: BTTAHFNYNVXKCL-QGZVFWFLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237542
• PubChem CID: 6570095

理论计算性质

• Acid pKa: 0.698684
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.4150717
• LogD (pH = 7.4): -1.8138855
• Log P: 0.06859018
• 摩尔折射率: 107.8731 cm^3
• 极化性: 41.40786 Å^3
• 极化表面积: 105.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds