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

• ChemBase编号: 346657
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(nc(on1)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C)C(=O)N
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1onc(n1)C(=O)N)C
• InChI: InChI=1S/C16H23N5O3/c1-10(2)5-6-21-12-4-3-11(16(21)23)7-20(8-12)9-13-18-15(14(17)22)19-24-13/h5,11-12H,3-4,6-9H2,1-2H3,(H2,17,22)/t11-,12+/m0/s1
• InChIKey: OQBHAQPZWPJMER-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.183401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6576143
• LogD (pH = 7.4): 0.41856244
• Log P: 0.4838687
• 摩尔折射率: 89.946 cm^3
• 极化性: 33.34141 Å^3
• 极化表面积: 105.56 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: 1.11
• LOG S: -2.58
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5