(2R)-1-{[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 182603
• 分子式: C21H18FNO6
• 平均质量: 399.3691232
• 单一同位素质量: 399.11181552
• SMILES: c12c(c(CN3[C@@H](C(=O)O)CCC3)c(cc2O)O)occ(c1=O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)[C@H]1CCCN1Cc1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)F)O
• InChI: InChI=1S/C21H18FNO6/c22-12-5-3-11(4-6-12)14-10-29-20-13(9-23-7-1-2-15(23)21(27)28)16(24)8-17(25)18(20)19(14)26/h3-6,8,10,15,24-25H,1-2,7,9H2,(H,27,28)/t15-/m1/s1
• InChIKey: ZIFSINOWVDGDEJ-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-{[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2R)-1-{[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl}pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164238513
• PubChem CID: 6568828

理论计算性质

• Acid pKa: 0.6230037
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.5141183
• LogD (pH = 7.4): -0.91758925
• Log P: 0.82853454
• 摩尔折射率: 101.832 cm^3
• 极化性: 38.597202 Å^3
• 极化表面积: 107.3 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

• 分类: Rare Derivatives of Natural Compounds