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

• ChemBase编号: 180813
• 分子式: C25H22FNO9
• 平均质量: 499.4418832
• 单一同位素质量: 499.12785951
• SMILES: c12c(c(c(cc2OC(=O)C)OC(=O)C)CN2[C@@H](C(=O)O)CCC2)occ(c1=O)Oc1ccc(F)cc1
• Canonical SMILES: CC(=O)Oc1cc(OC(=O)C)c(c2c1c(=O)c(co2)Oc1ccc(cc1)F)CN1CCC[C@@H]1C(=O)O
• InChI: InChI=1S/C25H22FNO9/c1-13(28)34-19-10-20(35-14(2)29)22-23(30)21(36-16-7-5-15(26)6-8-16)12-33-24(22)17(19)11-27-9-3-4-18(27)25(31)32/h5-8,10,12,18H,3-4,9,11H2,1-2H3,(H,31,32)/t18-/m1/s1
• InChIKey: ZYSKZUYOHVFAEE-GOSISDBHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164236723
• PubChem CID: 16395055

理论计算性质

• Acid pKa: 0.51196945
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.100101106
• LogD (pH = 7.4): -0.40774682
• Log P: -0.09332093
• 摩尔折射率: 121.9102 cm^3
• 极化性: 46.959164 Å^3
• 极化表面积: 128.67 Å^2
• 可自由旋转的化学键: 9
• 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