(1S,6R)-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 445081
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1c(noc1c1ccccc1)CN1C(=O)C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1Cc1noc(n1)c1ccccc1)N2
• InChI: InChI=1S/C16H18N4O2/c21-15-8-12-6-7-13(17-12)9-20(15)10-14-18-16(22-19-14)11-4-2-1-3-5-11/h1-5,12-13,17H,6-10H2/t12-,13+/m1/s1
• InChIKey: XBLDFTFUYDXKNA-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7905072
• LogD (pH = 7.4): -1.1029706
• Log P: 1.5565765
• 摩尔折射率: 91.8464 cm^3
• 极化性: 31.729572 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.83
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3