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

• ChemBase编号: 350578
• 分子式: C19H23F3N2O3
• 平均质量: 384.3927296
• 单一同位素质量: 384.16607727
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H23F3N2O3/c1-11(2)26-17-10-24(9-16(17)25)8-15-12(3)27-18(23-15)13-5-4-6-14(7-13)19(20,21)22/h4-7,11,16-17,25H,8-10H2,1-3H3/t16-,17-/m0/s1
• InChIKey: LCBLRPSURLBLIG-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.79004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2546494
• LogD (pH = 7.4): 2.7834918
• Log P: 3.0245006
• 摩尔折射率: 104.8875 cm^3
• 极化性: 36.261177 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.59
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5