5-oxo-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 620596
• 分子式: C11H16N2O5
• 平均质量: 256.25514
• 单一同位素质量: 256.10592162
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCN1C(=O)OCCC1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCN1CCCOC1=O
• InChI: InChI=1S/C11H16N2O5/c14-9-6-8(10(15)16)7-13(9)4-3-12-2-1-5-18-11(12)17/h8H,1-7H2,(H,15,16)
• InChIKey: QMCBECYNNXKAEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9517152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.779908
• LogD (pH = 7.4): -4.4101233
• Log P: -1.2240164
• 摩尔折射率: 60.0508 cm^3
• 极化性: 23.36951 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.64
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4