2-{[(1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile

• ChemBase编号: 754723
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1c(C#N)cccc1)Cc1ccccc1
• Canonical SMILES: N#Cc1ccccc1CN1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1ccccc1
• InChI: InChI=1S/C22H23N3O/c23-12-18-8-4-5-9-19(18)14-24-15-20-10-11-21(16-24)25(22(20)26)13-17-6-2-1-3-7-17/h1-9,20-21H,10-11,13-16H2/t20-,21+/m0/s1
• InChIKey: KLTYZXZXUBVOJS-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[(1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile
• 别名: 2-{[(1S*,5R*)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7679693
• LogD (pH = 7.4): 3.1144598
• Log P: 3.2528815
• 摩尔折射率: 102.4796 cm^3
• 极化性: 39.613754 Å^3
• 极化表面积: 47.34 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.3
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 4