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

• ChemBase编号: 541690
• 分子式: C22H25N3
• 平均质量: 331.454
• 单一同位素质量: 331.20484782
• SMILES: N1([C@H]2CN(Cc3c(C#N)cccc3)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: N#Cc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H25N3/c23-12-20-8-4-5-9-21(20)16-24-13-19-10-11-22(17-24)25(15-19)14-18-6-2-1-3-7-18/h1-9,19,22H,10-11,13-17H2/t19-,22+/m0/s1
• InChIKey: KGUBAZBYVNPQKR-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile
• 别名: 2-{[(1S*,5R*)-6-benzyl-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): 1.0369694
• LogD (pH = 7.4): 2.8220372
• Log P: 3.9124177
• 摩尔折射率: 102.8064 cm^3
• 极化性: 39.982193 Å^3
• 极化表面积: 30.27 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: 3.01
• LOG S: -3.44
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 4