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

• ChemBase编号: 550202
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: n1c(c(oc1c1cc(Cl)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)Cl)C
• InChI: InChI=1S/C18H23ClN2O3/c1-11(2)23-17-10-21(9-16(17)22)8-15-12(3)24-18(20-15)13-5-4-6-14(19)7-13/h4-7,11,16-17,22H,8-10H2,1-3H3/t16-,17-/m0/s1
• InChIKey: GRRNWFDAXXWGJS-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-isopropoxypyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-isopropoxypyrrolidin-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): 0.9814612
• LogD (pH = 7.4): 2.5099597
• Log P: 2.7506967
• 摩尔折射率: 103.7186 cm^3
• 极化性: 37.06242 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: 2.78
• LOG S: -3.12
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5