trifluoroacetic acid 3-(4-fluorophenyl)-4-oxo-4H-chromen-7-yl (2S)-pyrrolidine-2-carboxylate

• ChemBase编号: 209149
• 分子式: C22H17F4NO6
• 平均质量: 467.3670928
• 单一同位素质量: 467.09920015
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H]1NCCC1)cc2)c1ccc(cc1)F.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.O=C([C@@H]1CCCN1)Oc1ccc2c(c1)occ(c2=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H16FNO4.C2HF3O2/c21-13-5-3-12(4-6-13)16-11-25-18-10-14(7-8-15(18)19(16)23)26-20(24)17-2-1-9-22-17;3-2(4,5)1(6)7/h3-8,10-11,17,22H,1-2,9H2;(H,6,7)/t17-;/m0./s1
• InChIKey: YQDVGUWGBFOONW-LMOVPXPDSA-N

名称和登记号

名称

• IUPAC标准名: trifluoroacetic acid 3-(4-fluorophenyl)-4-oxo-4H-chromen-7-yl (2S)-pyrrolidine-2-carboxylate
• IUPAC传统名: trifluoroacetic acid 3-(4-fluorophenyl)-4-oxochromen-7-yl (2S)-pyrrolidine-2-carboxylate

登记号

• PubChem SID: 164265059
• PubChem CID: 52994072

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7604697
• LogD (pH = 7.4): 3.0832944
• Log P: 3.2137356
• 摩尔折射率: 92.5096 cm^3
• 极化性: 35.699703 Å^3
• 极化表面积: 64.63 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

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