2-(adamantan-1-yl)-N-{1-azabicyclo[2.2.2]octan-3-yl}acetamide

• ChemBase编号: 791059
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: C12(CC(=O)NC3CN4CCC3CC4)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NC1CN2CCC1CC2
• InChI: InChI=1S/C19H30N2O/c22-18(20-17-12-21-3-1-16(17)2-4-21)11-19-8-13-5-14(9-19)7-15(6-13)10-19/h13-17H,1-12H2,(H,20,22)
• InChIKey: GFDRLVFDABMLKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-{1-azabicyclo[2.2.2]octan-3-yl}acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-{1-azabicyclo[2.2.2]octan-3-yl}acetamide
• 别名: 2-(1-adamantyl)-N-1-azabicyclo[2.2.2]oct-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.941642
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.42318717
• LogD (pH = 7.4): 1.3467548
• Log P: 2.104793
• 摩尔折射率: 87.6267 cm^3
• 极化性: 34.815327 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.01
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3