5-{[(1S,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 842299
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(nc(on1)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C17H22N6O2/c18-16(24)17-20-15(25-21-17)11-22-7-12-4-5-14(10-22)23(8-12)9-13-3-1-2-6-19-13/h1-3,6,12,14H,4-5,7-11H2,(H2,18,24)/t12-,14+/m0/s1
• InChIKey: DMOHPDYMWPFITO-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[(1S,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[(1S*,5R*)-6-(2-pyridinylmethyl)-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: 12.18341
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6380343
• LogD (pH = 7.4): 0.050026886
• Log P: 0.41419533
• 摩尔折射率: 93.0881 cm^3
• 极化性: 35.18389 Å^3
• 极化表面积: 101.38 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: 7
• 质子供体: 1
• Log P: -0.44
• LOG S: -1.33
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5