2-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile

• ChemBase编号: 341158
• 分子式: C22H24FN3
• 平均质量: 349.4444632
• 单一同位素质量: 349.195426
• SMILES: N1(Cc2c(C#N)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: N#Cc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3/c23-21-8-5-17(6-9-21)12-25-13-18-7-10-22(16-25)26(14-18)15-20-4-2-1-3-19(20)11-24/h1-6,8-9,18,22H,7,10,12-16H2/t18-,22+/m0/s1
• InChIKey: MLZMNNFHEUGKGQ-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• 别名: 2-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9402976
• LogD (pH = 7.4): 3.031242
• Log P: 4.0551195
• 摩尔折射率: 103.0228 cm^3
• 极化性: 39.572876 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: 3.06
• LOG S: -3.62
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 4