(2S,4R)-1-[(tert-butoxy)carbonyl]-4-(2-methoxy-2-oxoethyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 280316
• 分子式: C13H21NO6
• 平均质量: 287.30894
• 单一同位素质量: 287.1368874
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)CC(=O)OC
• Canonical SMILES: COC(=O)C[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C13H21NO6/c1-13(2,3)20-12(18)14-7-8(6-10(15)19-4)5-9(14)11(16)17/h8-9H,5-7H2,1-4H3,(H,16,17)/t8-,9+/m1/s1
• InChIKey: ISAGUNGNBDNNFN-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(tert-butoxy)carbonyl]-4-(2-methoxy-2-oxoethyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-(tert-butoxycarbonyl)-4-(2-methoxy-2-oxoethyl)pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-1-(tert-butoxycarbonyl)-4-(2-methoxy-2-oxoethyl)pyrrolidine-2-carboxylic acid

登记号

• MDL号: MFCD09702335
• PubChem SID: 180665847
• PubChem CID: 11781161

理论计算性质

• Acid pKa: 3.8019714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87904596
• LogD (pH = 7.4): -2.4402306
• Log P: 0.82124543
• 摩尔折射率: 68.5665 cm^3
• 极化性: 27.29343 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.387

产品相关信息

• 纯度: 95%