N-{1-azabicyclo[2.2.2]octan-3-yl}-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 569907
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(NC1CN2CCC1CC2)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)NC1CN2CCC1CC2
• InChI: InChI=1S/C19H24N2O2/c1-19(2,23)10-7-14-3-5-16(6-4-14)18(22)20-17-13-21-11-8-15(17)9-12-21/h3-6,15,17,23H,8-9,11-13H2,1-2H3,(H,20,22)
• InChIKey: BPULHEPJPMSKHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-azabicyclo[2.2.2]octan-3-yl}-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-{1-azabicyclo[2.2.2]octan-3-yl}-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.690581
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.52664244
• LogD (pH = 7.4): 1.2203305
• Log P: 1.8268571
• 摩尔折射率: 89.5082 cm^3
• 极化性: 34.837147 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.35
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4