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

• ChemBase编号: 730985
• 分子式: C13H23N3O4
• 平均质量: 285.33942
• 单一同位素质量: 285.16885623
• SMILES: n1c(onc1CCOC)CN1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: COCCc1noc(n1)CN1CC[C@]([C@@H](C1)O)(O)CC
• InChI: InChI=1S/C13H23N3O4/c1-3-13(18)5-6-16(8-10(13)17)9-12-14-11(15-20-12)4-7-19-2/h10,17-18H,3-9H2,1-2H3/t10-,13-/m1/s1
• InChIKey: MWIFXHIUBVELCS-ZWNOBZJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.39311
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2739335
• LogD (pH = 7.4): -0.38833025
• Log P: -0.349576
• 摩尔折射率: 74.3046 cm^3
• 极化性: 28.43438 Å^3
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.17
• LOG S: -0.13
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 6