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

• ChemBase编号: 390315
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nc(on1)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C18H23N5O2/c19-17(24)18-20-16(25-21-18)12-23-10-14-6-7-15(23)11-22(9-14)8-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H2,19,24)/t14-,15+/m0/s1
• InChIKey: ABFUWYBFZWNSFT-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.183441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.245596
• LogD (pH = 7.4): 0.5819441
• Log P: 1.4888519
• 摩尔折射率: 95.7672 cm^3
• 极化性: 36.05839 Å^3
• 极化表面积: 88.49 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: 1.05
• LOG S: -2.59
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5