(2R)-2-({[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]methyl}amino)propanoic acid; trifluoroacetic acid

• ChemBase编号: 185201
• 分子式: C21H17F4NO8
• 平均质量: 487.3551928
• 单一同位素质量: 487.08902939
• SMILES: c12c(c(c(cc2O)O)CN[C@@H](C(=O)O)C)occ(c1=O)c1ccc(cc1)F.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)[C@H](NCc1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)F)O)C
• InChI: InChI=1S/C19H16FNO6.C2HF3O2/c1-9(19(25)26)21-7-12-14(22)6-15(23)16-17(24)13(8-27-18(12)16)10-2-4-11(20)5-3-10;3-2(4,5)1(6)7/h2-6,8-9,21-23H,7H2,1H3,(H,25,26);(H,6,7)/t9-;/m1./s1
• InChIKey: OYXFLQAYPOBDLS-SBSPUUFOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241111
• PubChem CID: 52993422

理论计算性质

• Acid pKa: 0.7635287
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.34011108
• LogD (pH = 7.4): -1.0764067
• Log P: 0.65348
• 摩尔折射率: 93.7449 cm^3
• 极化性: 35.654514 Å^3
• 极化表面积: 116.09 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

• 成盐信息: CF3COOH
• 分类: Rare Derivatives of Natural Compounds