trifluoroacetic acid [(2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 181025
• 分子式: C19H23F3N2O9
• 平均质量: 480.3891296
• 单一同位素质量: 480.13556499
• SMILES: [C@H]1([C@@H]([C@H]([C@@H](OC1O)COC(=O)[C@H](Cc1c[nH]c2c1cccc2)N)O)O)O.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.N[C@H](C(=O)OC[C@@H]1OC(O)[C@@H]([C@@H]([C@H]1O)O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H22N2O7.C2HF3O2/c18-10(5-8-6-19-11-4-2-1-3-9(8)11)16(23)25-7-12-13(20)14(21)15(22)17(24)26-12;3-2(4,5)1(6)7/h1-4,6,10,12-15,17,19-22,24H,5,7,18H2;(H,6,7)/t10-,12-,13-,14+,15+,17?;/m0./s1
• InChIKey: LSPZTAJCUBFVAD-SZYYLQONSA-N

名称和登记号

名称

• IUPAC标准名: trifluoroacetic acid [(2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: trifluoroacetic acid [(2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164236935
• PubChem CID: 52993149

理论计算性质

• Acid pKa: 11.298297
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -2.514687
• LogD (pH = 7.4): -1.2151072
• Log P: -1.091691
• 摩尔折射率: 88.634 cm^3
• 极化性: 36.898968 Å^3
• 极化表面积: 158.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

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