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

• ChemBase编号: 435563
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c(oc(n1)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-3-7-18(8-4-1)14-27-15-19-11-12-21(27)16-26(13-19)17-22-24-25-23(28-22)20-9-5-2-6-10-20/h1-10,19,21H,11-17H2/t19-,21+/m0/s1
• InChIKey: VVKCGNAMIYROOF-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[(5-phenyl-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): 0.09220658
• LogD (pH = 7.4): 2.1650772
• Log P: 3.1356978
• 摩尔折射率: 122.439 cm^3
• 极化性: 43.50323 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.27
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5