(1S,5R)-6-benzyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 851815
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1([C@H]2CN(Cc3nnc(o3)C)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1nnc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-14-19-20-18(23-14)13-21-9-16-7-8-17(12-21)22(11-16)10-15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3/t16-,17+/m0/s1
• InChIKey: JZONRZMHZYDCKR-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5345538
• LogD (pH = 7.4): 0.4240828
• Log P: 1.2339923
• 摩尔折射率: 91.7781 cm^3
• 极化性: 34.95779 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.14
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4