5-{[(1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 499552
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nc(on1)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C19H23N5O3/c1-20-18(25)17-21-16(27-22-17)12-23-10-14-7-8-15(11-23)24(19(14)26)9-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,20,25)/t14-,15+/m0/s1
• InChIKey: XRMMAZZVSIWPBH-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[(1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[(1S*,5R*)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.636045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17606708
• LogD (pH = 7.4): 1.0611731
• Log P: 1.0998756
• 摩尔折射率: 100.3371 cm^3
• 极化性: 37.61888 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.92
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5