(2R)-1-acetylpyrrolidine-2-carboxylic acid

• ChemBase编号: 3045
• 分子式: C7H11NO3
• 平均质量: 157.16714
• 单一同位素质量: 157.07389322
• SMILES: CC(=O)N1CCC[C@@H]1C(=O)O
• Canonical SMILES: CC(=O)N1CCC[C@@H]1C(=O)O
• InChI: InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1
• InChIKey: GNMSLDIYJOSUSW-ZCFIWIBFSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-acetylpyrrolidine-2-carboxylic acid
• IUPAC传统名: N-acetylproline
• 别名: N-Acetylproline; 1-Acetyl-L-proline; (S)-(-)-N-Acetylproline; (S)-1-Acetylpyrrolidine-2-carboxylic Acid; (S)-N-Acetylproline; 1-Acetylproline; L-N-Acetylproline; N-Acetylproline; NSC 280718; N-Acetyl-L-proline; N-Acetyl-D-Proline

登记号

• CAS号: 59785-68-1; 68-95-1
• MDL号: MFCD00080841
• PubChem SID: 160966492; 46505160
• PubChem CID: 719436

理论计算性质

JChem

• Acid pKa: 3.8935208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.099141
• LogD (pH = 7.4): -3.7041261
• Log P: -0.48719913
• 摩尔折射率: 37.6302 cm^3
• 极化性: 14.72032 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.51
• LOG S: 0.52
• 溶解度: 5.17e+02 g/l

分子性质

产品相关信息

• 纯度: 95+%

详细说明

DrugBank - DB03360

Drug information: experimental

Toronto Research Chemicals - A187590

N-Acetyl-L-proline is an aminoacid used in the synthesis of pharmaceutical compounds useful in preventing and treating disorders and syndromes associated with the nervous, vascular, musculoskeletal, or cutaneous systems.

参考文献

• Gerlo, E., et al.: Anal. Chimica Acta, 571, 191 (2006)