(3R,4R)-4-ethyl-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3,4-diol

• ChemBase编号: 398358
• 分子式: C12H21N3O4
• 平均质量: 271.31284
• 单一同位素质量: 271.15320617
• SMILES: n1c(noc1COC)CN1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: COCc1onc(n1)CN1CC[C@]([C@@H](C1)O)(O)CC
• InChI: InChI=1S/C12H21N3O4/c1-3-12(17)4-5-15(6-9(12)16)7-10-13-11(8-18-2)19-14-10/h9,16-17H,3-8H2,1-2H3/t9-,12-/m1/s1
• InChIKey: ZEORDXIZIUIZDI-BXKDBHETSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.393124
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8371265
• LogD (pH = 7.4): -0.54568595
• Log P: -0.54035634
• 摩尔折射率: 69.6052 cm^3
• 极化性: 26.681395 Å^3
• 极化表面积: 91.85 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: -0.33
• LOG S: 0.11
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 5