sodium 2-{2-azabicyclo[2.2.1]heptan-2-yl}acetate

• ChemBase编号: 143879
• 分子式: C8H12NNaO2
• 平均质量: 177.17615
• 单一同位素质量: 177.07657291
• SMILES: C1CC2CC1CN2CC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)CN1CC2CC1CC2.[Na+]
• InChI: InChI=1S/C8H13NO2.Na/c10-8(11)5-9-4-6-1-2-7(9)3-6;/h6-7H,1-5H2,(H,10,11);/q;+1/p-1
• InChIKey: JHOVJACQYBJGAD-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2-{2-azabicyclo[2.2.1]heptan-2-yl}acetate
• IUPAC传统名: sodium 2-{2-azabicyclo[2.2.1]heptan-2-yl}acetate
• 别名: Sodium 2-azabicyclo[2.2.1]hept-2-ylacetate

登记号

• MDL号: MFCD09763579
• PubChem SID: 162238096
• PubChem CID: 46840057

理论计算性质

• Acid pKa: 1.7358409
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2609975
• LogD (pH = 7.4): -2.261209
• Log P: -2.2609625
• 摩尔折射率: 51.462 cm^3
• 极化性: 15.954603 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H12NNaO2

详细说明

Sigma Aldrich - CBR00706

Other Notes
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