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

• ChemBase编号: 824323
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H24N4/c22-11-17-4-3-5-18(10-17)13-25-14-19-7-8-21(25)16-24(12-19)15-20-6-1-2-9-23-20/h1-6,9-10,19,21H,7-8,12-16H2/t19-,21+/m0/s1
• InChIKey: WHGNPMWIXRFZPC-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• 别名: 3-{[(1S*,5R*)-3-(2-pyridinylmethyl)-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): 0.00541732
• LogD (pH = 7.4): 1.994379
• Log P: 2.776217
• 摩尔折射率: 100.1273 cm^3
• 极化性: 39.050488 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