(3R)-1-{2-[(4R)-4-carboxy-2-oxopyrrolidin-1-yl]ethyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 119224
• 分子式: C12H16N2O6
• 平均质量: 284.26524
• 单一同位素质量: 284.10083624
• SMILES: N1(C(=O)C[C@H](C1)C(=O)O)CCN1C(=O)C[C@H](C1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CN(C(=O)C1)CCN1C[C@@H](CC1=O)C(=O)O
• InChI: InChI=1S/C12H16N2O6/c15-9-3-7(11(17)18)5-13(9)1-2-14-6-8(12(19)20)4-10(14)16/h7-8H,1-6H2,(H,17,18)(H,19,20)/t7-,8-/m1/s1
• InChIKey: OGLQPNPPUWVJFV-HTQZYQBOSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-{2-[(4R)-4-carboxy-2-oxopyrrolidin-1-yl]ethyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: (3R)-1-{2-[(4R)-4-carboxy-2-oxopyrrolidin-1-yl]ethyl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: (3R,3'R)-1,1'-(ethane-1,2-diyl)bis(5-oxopyrrolidine-3-carboxylic acid)

登记号

• PubChem SID: 162107857
• PubChem CID: 7061005

理论计算性质

• Acid pKa: 3.8245535
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.9047937
• LogD (pH = 7.4): -8.291457
• Log P: -2.1260874
• 摩尔折射率: 64.512 cm^3
• 极化性: 25.11997 Å^3
• 极化表面积: 115.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

InterBioScreen - BB_NC-0523

Diastereomers