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

• ChemBase编号: 702107
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)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)Oc1ccccc1)C
• InChI: InChI=1S/C24H28N2O4/c1-16(2)28-23-15-26(14-22(23)27)13-21-17(3)29-24(25-21)18-8-7-11-20(12-18)30-19-9-5-4-6-10-19/h4-12,16,22-23,27H,13-15H2,1-3H3/t22-,23-/m0/s1
• InChIKey: ULFBQLLCUUAYND-GOTSBHOMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[5-methyl-2-(3-phenoxyphenyl)-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-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-1-{[5-methyl-2-(3-phenoxyphenyl)-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): 1.8725778
• LogD (pH = 7.4): 3.4039345
• Log P: 3.6469393
• 摩尔折射率: 125.1546 cm^3
• 极化性: 45.515076 Å^3
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.78
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 7