2,2,2-trifluoro-N-[(2S,3S,4S)-3-hydroxy-6-methoxy-2-methyloxan-4-yl]acetamide

• ChemBase编号: 174403
• 分子式: C9H14F3NO4
• 平均质量: 257.2069696
• 单一同位素质量: 257.08749259
• SMILES: [C@@H]1([C@@H](O)[C@H](NC(=O)C(F)(F)F)CC(O1)OC)C
• Canonical SMILES: COC1C[C@@H](NC(=O)C(F)(F)F)[C@@H]([C@@H](O1)C)O
• InChI: InChI=1S/C9H14F3NO4/c1-4-7(14)5(3-6(16-2)17-4)13-8(15)9(10,11)12/h4-7,14H,3H2,1-2H3,(H,13,15)/t4-,5-,6?,7+/m0/s1
• InChIKey: QRZHBFJQGCCEPR-WJCGWMGPSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-N-[(2S,3S,4S)-3-hydroxy-6-methoxy-2-methyloxan-4-yl]acetamide
• IUPAC传统名: 2,2,2-trifluoro-N-[(2S,3S,4S)-3-hydroxy-6-methoxy-2-methyloxan-4-yl]acetamide
• 别名: Methyl 2,3,6-Trideoxy-3-[(2,2,2-trifluoroacetyl)amino]-L-lyxo-hexopyranoside; Methyl N-Trifluoroacetyldaunosaminide

登记号

• CAS号: 51996-41-9
• PubChem SID: 164230313
• PubChem CID: 12836806

理论计算性质

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 5.5807953
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27920753
• LogD (pH = 7.4): -0.39283517
• Log P: 0.50242877
• 摩尔折射率: 49.7317 cm^3
• 极化性: 19.554554 Å^3
• 极化表面积: 67.79 Å^2

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - M330940

Intermediate in the production of Daunorubicin.