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

• ChemBase编号: 333613
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc(on1)CN1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C20H27N5O2/c21-19(26)20-22-18(27-23-20)14-25-12-16-8-9-17(25)13-24(11-16)10-4-7-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H2,21,26)/t16-,17+/m0/s1
• InChIKey: IBVDDVRUAKLWEG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[(1S*,5R*)-3-(3-phenylpropyl)-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: 12.184349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3107502
• LogD (pH = 7.4): 0.06563816
• Log P: 2.1833906
• 摩尔折射率: 105.1232 cm^3
• 极化性: 39.661568 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.67
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7