(3S,4S)-1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 735522
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: c1(nc(c(o1)C)CN1C[C@@H]([C@H](C1)O)OC(C)C)c1c(c(F)ccc1)F
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)Cc1nc(oc1C)c1cccc(c1F)F)C
• InChI: InChI=1S/C18H22F2N2O3/c1-10(2)24-16-9-22(8-15(16)23)7-14-11(3)25-18(21-14)12-5-4-6-13(19)17(12)20/h4-6,10,15-16,23H,7-9H2,1-3H3/t15-,16-/m0/s1
• InChIKey: LUAGBQGDZFSRAJ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-isopropoxypyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-isopropoxypyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.790039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.760568
• LogD (pH = 7.4): 2.2315686
• Log P: 2.432056
• 摩尔折射率: 99.3466 cm^3
• 极化性: 34.59163 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.28
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5