(2R,6S)-2,6-dimethyl-4-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}morpholine

• ChemBase编号: 857310
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(nc(on1)CN1C[C@@H](O[C@@H](C1)C)C)c1nccnc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)Cc1onc(n1)c1nccnc1
• InChI: InChI=1S/C13H17N5O2/c1-9-6-18(7-10(2)19-9)8-12-16-13(17-20-12)11-5-14-3-4-15-11/h3-5,9-10H,6-8H2,1-2H3/t9-,10+
• InChIKey: JSLNECWCURSEEM-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.19996259
• LogD (pH = 7.4): 0.68382865
• Log P: 0.6953191
• 摩尔折射率: 83.1812 cm^3
• 极化性: 28.348734 Å^3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.21
• LOG S: -0.2
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 3