(3R,4S)-4-{[(2,3-difluoro-6-methoxyphenyl)methyl](ethyl)amino}oxolan-3-ol

• ChemBase编号: 520794
• 分子式: C14H19F2NO3
• 平均质量: 287.3023664
• 单一同位素质量: 287.13329991
• SMILES: c1(CN([C@@H]2[C@@H](O)COC2)CC)c(c(ccc1OC)F)F
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C14H19F2NO3/c1-3-17(11-7-20-8-12(11)18)6-9-13(19-2)5-4-10(15)14(9)16/h4-5,11-12,18H,3,6-8H2,1-2H3/t11-,12-/m0/s1
• InChIKey: HKUHPNVLQNCOHD-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-{[(2,3-difluoro-6-methoxyphenyl)methyl](ethyl)amino}oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-{[(2,3-difluoro-6-methoxyphenyl)methyl](ethyl)amino}oxolan-3-ol
• 别名: (3R*,4S*)-4-[(2,3-difluoro-6-methoxybenzyl)(ethyl)amino]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.743875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72679937
• LogD (pH = 7.4): 1.5751591
• Log P: 1.6101148
• 摩尔折射率: 70.9525 cm^3
• 极化性: 27.281942 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -1.8
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5