(3R,4S)-4-{[(3-chloro-4-fluorophenyl)methyl](methyl)amino}oxolan-3-ol

• ChemBase编号: 743149
• 分子式: C12H15ClFNO2
• 平均质量: 259.7044032
• 单一同位素质量: 259.07753463
• SMILES: N([C@@H]1[C@@H](O)COC1)(Cc1cc(c(cc1)F)Cl)C
• Canonical SMILES: CN([C@H]1COC[C@@H]1O)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C12H15ClFNO2/c1-15(11-6-17-7-12(11)16)5-8-2-3-10(14)9(13)4-8/h2-4,11-12,16H,5-7H2,1H3/t11-,12-/m0/s1
• InChIKey: OUJIHQKVXNEKJT-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.744334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24142273
• LogD (pH = 7.4): 1.4423801
• Log P: 1.8723209
• 摩尔折射率: 64.3291 cm^3
• 极化性: 25.10571 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -1.74
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3