methyl (2S,4S)-4-(3-acetamidophenoxy)pyrrolidine-2-carboxylate hydrochloride

• ChemBase编号: 47547
• 分子式: C14H19ClN2O4
• 平均质量: 314.76466
• 单一同位素质量: 314.10333478
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1cccc(c1)NC(=O)C
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1cccc(c1)NC(=O)C.Cl
• InChI: InChI=1S/C14H18N2O4.ClH/c1-9(17)16-10-4-3-5-11(6-10)20-12-7-13(15-8-12)14(18)19-2;/h3-6,12-13,15H,7-8H2,1-2H3,(H,16,17);1H/t12-,13-;/m0./s1
• InChIKey: DJNKSVJBEMGJFA-QNTKWALQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(3-acetamidophenoxy)pyrrolidine-2-carboxylate hydrochloride
• IUPAC传统名: methyl (2S,4S)-4-(3-acetamidophenoxy)pyrrolidine-2-carboxylate hydrochloride
• 别名: Methyl (2S,4S)-4-[3-(acetylamino)phenoxy]-2-pyrrolidinecarboxylate hydrochloride

登记号

• MDL号: MFCD13561405
• PubChem SID: 162052310
• PubChem CID: 56831468

理论计算性质

• Acid pKa: 13.941035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.58999544
• LogD (pH = 7.4): 0.41840866
• Log P: 0.47291702
• 摩尔折射率: 73.2742 cm^3
• 极化性: 28.529886 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5
• 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