3-(2-fluorophenoxy)-4-oxo-4H-chromen-7-yl 2-[(2S)-2-[(2R)-2-azaniumyl-3-(4-hydroxyphenyl)propanamido]propanamido]acetate trifluoroacetate

• ChemBase编号: 201887
• 分子式: C31H27F4N3O10
• 平均质量: 677.5537928
• 单一同位素质量: 677.16325696
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)CNC(=O)[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc(cc1)O)C)cc2)Oc1c(F)cccc1.C(C(=O)[O-])(F)(F)F
• Canonical SMILES: [O-]C(=O)C(F)(F)F.O=C(Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1F)CNC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(cc1)O)[NH3+])C
• InChI: InChI=1S/C29H26FN3O8.C2HF3O2/c1-16(33-29(38)22(31)12-17-6-8-18(34)9-7-17)28(37)32-14-26(35)40-19-10-11-20-24(13-19)39-15-25(27(20)36)41-23-5-3-2-4-21(23)30;3-2(4,5)1(6)7/h2-11,13,15-16,22,34H,12,14,31H2,1H3,(H,32,37)(H,33,38);(H,6,7)/t16-,22+;/m0./s1
• InChIKey: YODXZYOQCQHJRB-JXVZSMLKSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenoxy)-4-oxo-4H-chromen-7-yl 2-[(2S)-2-[(2R)-2-azaniumyl-3-(4-hydroxyphenyl)propanamido]propanamido]acetate trifluoroacetate
• IUPAC传统名: 3-(2-fluorophenoxy)-4-oxochromen-7-yl 2-[(2S)-2-[(2R)-2-ammonio-3-(4-hydroxyphenyl)propanamido]propanamido]acetate trifluoroacetate

登记号

• PubChem SID: 164257797
• PubChem CID: 52993904

理论计算性质

• Acid pKa: 9.506919
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.15981641
• LogD (pH = 7.4): 1.8305774
• Log P: 2.1910594
• 摩尔折射率: 154.7114 cm^3
• 极化性: 55.21894 Å^3
• 极化表面积: 167.9 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: CF3COO-
• 简要说明: Conformers *D-isomer
• 分类: Rare Derivatives of Natural Compounds