2-({1-azabicyclo[2.2.2]octan-3-yl}(pyridin-3-ylmethyl)amino)-N-benzylacetamide

• ChemBase编号: 460655
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N(C1CN2CCC1CC2)(CC(=O)NCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C(CN(C1CN2CCC1CC2)Cc1cccnc1)NCc1ccccc1
• InChI: InChI=1S/C22H28N4O/c27-22(24-14-18-5-2-1-3-6-18)17-26(15-19-7-4-10-23-13-19)21-16-25-11-8-20(21)9-12-25/h1-7,10,13,20-21H,8-9,11-12,14-17H2,(H,24,27)
• InChIKey: PLLCDBGHFHESDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-azabicyclo[2.2.2]octan-3-yl}(pyridin-3-ylmethyl)amino)-N-benzylacetamide
• IUPAC传统名: 2-{1-azabicyclo[2.2.2]octan-3-yl(pyridin-3-ylmethyl)amino}-N-benzylacetamide
• 别名: N~2~-1-azabicyclo[2.2.2]oct-3-yl-N~1~-benzyl-N~2~-(3-pyridinylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.352117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.112571
• LogD (pH = 7.4): 0.6739729
• Log P: 1.691809
• 摩尔折射率: 107.8302 cm^3
• 极化性: 42.093983 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.61
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7