(1S,5R)-6-methyl-3-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 491314
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nc(on1)CCC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C)c1c(C)cccc1
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H24N4O3/c1-13-5-3-4-6-16(13)19-21-17(27-22-19)9-10-18(25)24-11-14-7-8-15(12-24)23(2)20(14)26/h3-6,14-15H,7-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: LXOPOHFTKHYMOZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1016698
• LogD (pH = 7.4): 2.10167
• Log P: 2.10167
• 摩尔折射率: 111.6207 cm^3
• 极化性: 38.713657 Å^3
• 极化表面积: 79.54 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: 0
• Log P: 2.27
• LOG S: -3.83
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4