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

• ChemBase编号: 621371
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: N1(Cc2c(C#N)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: N#Cc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H24N4/c22-11-18-5-1-2-6-19(18)14-25-13-17-8-9-21(25)16-24(12-17)15-20-7-3-4-10-23-20/h1-7,10,17,21H,8-9,12-16H2/t17-,21+/m0/s1
• InChIKey: FASXGFRHXZZVHM-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• 别名: 2-{[(1S*,5R*)-3-(pyridin-2-ylmethyl)-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): 0.21661223
• LogD (pH = 7.4): 2.0071216
• Log P: 2.776217
• 摩尔折射率: 100.1273 cm^3
• 极化性: 39.050823 Å^3
• 极化表面积: 43.16 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: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -0.87
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 4