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

• ChemBase编号: 386060
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: n1c(onc1C)c1cnc(N2C[C@@H](O[C@@H](C2)C)C)cc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C14H18N4O2/c1-9-7-18(8-10(2)19-9)13-5-4-12(6-15-13)14-16-11(3)17-20-14/h4-6,9-10H,7-8H2,1-3H3/t9-,10+
• InChIKey: LXCYJOJVMIGVHJ-AOOOYVTPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4044337
• LogD (pH = 7.4): 2.4793408
• Log P: 2.4803889
• 摩尔折射率: 86.8974 cm^3
• 极化性: 28.747173 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.43
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 2