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

• ChemBase编号: 548834
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H23N3O2S/c22-12-19-8-4-5-9-21(19)27(25,26)24-15-18-10-11-20(24)16-23(14-18)13-17-6-2-1-3-7-17/h1-9,18,20H,10-11,13-16H2/t18-,20+/m0/s1
• InChIKey: PBSFKFXTBTYNOL-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9420061
• LogD (pH = 7.4): 2.6148295
• Log P: 3.0244038
• 摩尔折射率: 106.215 cm^3
• 极化性: 41.824837 Å^3
• 极化表面积: 64.41 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: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.2
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3