2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 637722
• 分子式: C14H22N2O
• 平均质量: 234.33728
• 单一同位素质量: 234.17321333
• SMILES: N1(CC(=O)N(CC=C)CC=C)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: C=CCN(C(=O)CN1C[C@@H]2C[C@@H]1CC2)CC=C
• InChI: InChI=1S/C14H22N2O/c1-3-7-15(8-4-2)14(17)11-16-10-12-5-6-13(16)9-12/h3-4,12-13H,1-2,5-11H2/t12-,13-/m0/s1
• InChIKey: GTXFGZUNYZIJJW-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.1942594
• LogD (pH = 7.4): 0.5735311
• Log P: 1.572635
• 摩尔折射率: 70.5659 cm^3
• 极化性: 27.315289 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.95
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6