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

• ChemBase编号: 724446
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3c(C#N)cccc3)C[C@H](C1)CC2
• Canonical SMILES: N#Cc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C21H22N4O/c22-10-17-4-1-2-5-19(17)14-24-12-16-7-8-20(24)15-25(13-16)21(26)18-6-3-9-23-11-18/h1-6,9,11,16,20H,7-8,12-15H2/t16-,20-/m1/s1
• InChIKey: AHRFRQGTZSLLRV-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• 别名: 2-{[(1R*,5R*)-3-(pyridin-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5820855
• LogD (pH = 7.4): 1.9180702
• Log P: 2.0513408
• 摩尔折射率: 100.9786 cm^3
• 极化性: 38.486515 Å^3
• 极化表面积: 60.23 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: 0.9
• LOG S: -2.76
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3