(3S,4S)-1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol

• ChemBase编号: 784471
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: c1(nc(c(o1)C)CN1C[C@@H]([C@H](CC1)O)O)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1CC[C@@H]([C@H](C1)O)O)OC
• InChI: InChI=1S/C18H24N2O5/c1-11-14(9-20-7-6-15(21)16(22)10-20)19-18(25-11)13-8-12(23-2)4-5-17(13)24-3/h4-5,8,15-16,21-22H,6-7,9-10H2,1-3H3/t15-,16-/m0/s1
• InChIKey: OXGNUUQMQKNRFM-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.659076
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0351225
• LogD (pH = 7.4): 0.32907405
• Log P: 0.47475982
• 摩尔折射率: 102.787 cm^3
• 极化性: 36.49509 Å^3
• 极化表面积: 88.19 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: 7
• 质子供体: 2
• Log P: 0.92
• LOG S: -1.52
• 极化表面积: 88.19 Å^2
• 可自由旋转的化学键: 5