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

• ChemBase编号: 777906
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C22H23N3O/c23-12-17-5-4-6-18(11-17)13-24-14-19-9-10-21(24)16-25(15-19)22(26)20-7-2-1-3-8-20/h1-8,11,19,21H,9-10,13-16H2/t19-,21-/m1/s1
• InChIKey: LUGNCDYDABEKBM-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• 别名: 3-{[(1R*,5R*)-3-benzoyl-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): 1.03684
• LogD (pH = 7.4): 2.7564306
• Log P: 3.2690132
• 摩尔折射率: 103.1355 cm^3
• 极化性: 39.393463 Å^3
• 极化表面积: 47.34 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: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.75
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3