3-(diethylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase编号: 36272
• 分子式: C11H19NO3
• 平均质量: 213.27346
• 单一同位素质量: 213.13649347
• SMILES: C1(C(C1C(=O)O)C(=O)N(CC)CC)(C)C
• Canonical SMILES: CCN(C(=O)C1C(C1(C)C)C(=O)O)CC
• InChI: InChI=1S/C11H19NO3/c1-5-12(6-2)9(13)7-8(10(14)15)11(7,3)4/h7-8H,5-6H2,1-4H3,(H,14,15)
• InChIKey: SVBVVSCJEKVQRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diethylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC传统名: 3-(diethylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• 别名: 3-[(Diethylamino)carbonyl]-2,2-dimethylcyclopropanecarboxylic acid

登记号

• MDL号: MFCD12027561
• PubChem SID: 160999579
• PubChem CID: 25219947

理论计算性质

• Acid pKa: 4.63525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19911024
• LogD (pH = 7.4): -1.9763196
• Log P: 0.72028667
• 摩尔折射率: 56.4193 cm^3
• 极化性: 22.019754 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false