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

• ChemBase编号: 651681
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C17H22N2O3S/c1-11-14(9-19-8-7-15(20)16(21)10-19)18-17(22-11)12-3-5-13(23-2)6-4-12/h3-6,15-16,20-21H,7-10H2,1-2H3/t15-,16-/m0/s1
• InChIKey: ZRQVSHMHPPFKAM-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.659077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16825253
• LogD (pH = 7.4): 1.248366
• Log P: 1.4183195
• 摩尔折射率: 102.6195 cm^3
• 极化性: 36.31531 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.19
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4