(2S)-2-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}carbonyl)pyrrolidin-1-ium trifluoroacetate

• ChemBase编号: 191908
• 分子式: C24H20F3NO8
• 平均质量: 507.4127096
• 单一同位素质量: 507.11410127
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H]1[NH2+]CCC1)cc2)c1cc2c(OCCO2)cc1.C(C(=O)[O-])(F)(F)F
• Canonical SMILES: [O-]C(=O)C(F)(F)F.O=C([C@@H]1CCC[NH2+]1)Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H19NO6.C2HF3O2/c24-21-15-5-4-14(29-22(25)17-2-1-7-23-17)11-19(15)28-12-16(21)13-3-6-18-20(10-13)27-9-8-26-18;3-2(4,5)1(6)7/h3-6,10-12,17,23H,1-2,7-9H2;(H,6,7)/t17-;/m0./s1
• InChIKey: MSNUYWQSYXPAHT-LMOVPXPDSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}carbonyl)pyrrolidin-1-ium trifluoroacetate
• IUPAC传统名: (2S)-2-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy}carbonyl)pyrrolidin-1-ium trifluoroacetate

登记号

• PubChem SID: 164247818
• PubChem CID: 52993730

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1309086
• LogD (pH = 7.4): 2.4537272
• Log P: 2.584166
• 摩尔折射率: 114.6655 cm^3
• 极化性: 40.295033 Å^3
• 极化表面积: 87.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: CF3COO-
• 分类: Rare Derivatives of Natural Compounds