(3R,4S)-4-({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}(methyl)amino)oxolan-3-ol

• ChemBase编号: 828274
• 分子式: C15H17FN2O2S
• 平均质量: 308.3710832
• 单一同位素质量: 308.09947701
• SMILES: n1c(csc1CN([C@@H]1[C@@H](O)COC1)C)c1ccc(cc1)F
• Canonical SMILES: CN([C@H]1COC[C@@H]1O)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C15H17FN2O2S/c1-18(13-7-20-8-14(13)19)6-15-17-12(9-21-15)10-2-4-11(16)5-3-10/h2-5,9,13-14,19H,6-8H2,1H3/t13-,14-/m0/s1
• InChIKey: LFQRYQAWKUUXFM-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}(methyl)amino)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}(methyl)amino)oxolan-3-ol
• 别名: (3R*,4S*)-4-[{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}(methyl)amino]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80492187
• LogD (pH = 7.4): 1.9536176
• Log P: 2.0333111
• 摩尔折射率: 78.8239 cm^3
• 极化性: 31.873217 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.33
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4