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

• ChemBase编号: 476626
• 分子式: C14H18F3NO3
• 平均质量: 305.2928296
• 单一同位素质量: 305.1238781
• SMILES: C(Oc1c(CN([C@@H]2[C@@H](O)COC2)CC)cccc1)(F)(F)F
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C14H18F3NO3/c1-2-18(11-8-20-9-12(11)19)7-10-5-3-4-6-13(10)21-14(15,16)17/h3-6,11-12,19H,2,7-9H2,1H3/t11-,12-/m0/s1
• InChIKey: YDUWFSATXXFLJT-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8491162
• LogD (pH = 7.4): 2.515337
• Log P: 2.9134939
• 摩尔折射率: 67.1268 cm^3
• 极化性: 27.188107 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.69
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6