(3R,4S)-4-[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]oxolan-3-ol

• ChemBase编号: 516242
• 分子式: C13H16F3NO2
• 平均质量: 275.2668496
• 单一同位素质量: 275.11331342
• SMILES: C(c1c(CN([C@@H]2[C@@H](O)COC2)C)cccc1)(F)(F)F
• Canonical SMILES: CN([C@H]1COC[C@@H]1O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H16F3NO2/c1-17(11-7-19-8-12(11)18)6-9-4-2-3-5-10(9)13(14,15)16/h2-5,11-12,18H,6-8H2,1H3/t11-,12-/m0/s1
• InChIKey: AIRTUTBRVTZRCT-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]oxolan-3-ol
• 别名: (3R*,4S*)-4-{methyl[2-(trifluoromethyl)benzyl]amino}tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2840407
• LogD (pH = 7.4): 1.4491842
• Log P: 2.0034227
• 摩尔折射率: 65.2816 cm^3
• 极化性: 24.60811 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -1.69
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4