1-(4-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 366312
• 分子式: C23H28N2O
• 平均质量: 348.48122
• 单一同位素质量: 348.22016353
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)Cc1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O/c1-18(26)22-10-7-20(8-11-22)15-25-16-21-9-12-23(25)17-24(14-21)13-19-5-3-2-4-6-19/h2-8,10-11,21,23H,9,12-17H2,1H3/t21-,23+/m0/s1
• InChIKey: HCVNLIMOTJGCPX-JTHBVZDNSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)ethanone
• 别名: 1-(4-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.086914
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.36688083
• LogD (pH = 7.4): 2.0296626
• Log P: 3.6139688
• 摩尔折射率: 107.4876 cm^3
• 极化性: 41.876144 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.31
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5