(1R,5R)-6-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 613027
• 分子式: C17H21FN4O3S
• 平均质量: 380.4370432
• 单一同位素质量: 380.13183977
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3oc(nn3)c3cc(F)ccc3)C[C@H](C1)CC2)C
• Canonical SMILES: Fc1cccc(c1)c1nnc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H21FN4O3S/c1-26(23,24)22-9-12-5-6-15(10-22)21(8-12)11-16-19-20-17(25-16)13-3-2-4-14(18)7-13/h2-4,7,12,15H,5-6,8-11H2,1H3/t12-,15-/m1/s1
• InChIKey: QITXHOHJSNXZJN-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.70461136
• LogD (pH = 7.4): 0.23129824
• Log P: 0.27585983
• 摩尔折射率: 105.915 cm^3
• 极化性: 37.414444 Å^3
• 极化表面积: 79.54 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: 6
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.19
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3