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

• ChemBase编号: 183494
• 分子式: C21H18FNO6
• 平均质量: 399.3691232
• 单一同位素质量: 399.11181552
• SMILES: c1(c2c(c(=O)c(co2)Oc2c(F)cccc2)ccc1O)CN1[C@@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@H]1CCCN1Cc1c(O)ccc2c1occ(c2=O)Oc1ccccc1F
• InChI: InChI=1S/C21H18FNO6/c22-14-4-1-2-6-17(14)29-18-11-28-20-12(19(18)25)7-8-16(24)13(20)10-23-9-3-5-15(23)21(26)27/h1-2,4,6-8,11,15,24H,3,5,9-10H2,(H,26,27)/t15-/m1/s1
• InChIKey: YTALDJDWADFXGM-OAHLLOKOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239404
• PubChem CID: 6571847

理论计算性质

• Acid pKa: 0.69865686
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.11495485
• LogD (pH = 7.4): -1.513668
• Log P: 0.36896133
• 摩尔折射率: 101.6263 cm^3
• 极化性: 38.598083 Å^3
• 极化表面积: 96.3 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

• 分类: Rare Derivatives of Natural Compounds