4-({1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 653850
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: C1(=O)N(CC(=O)N2CC(Cc3ccc(C(=O)O)cc3)CC2)CCO1
• Canonical SMILES: O=C(N1CCC(C1)Cc1ccc(cc1)C(=O)O)CN1CCOC1=O
• InChI: InChI=1S/C17H20N2O5/c20-15(11-19-7-8-24-17(19)23)18-6-5-13(10-18)9-12-1-3-14(4-2-12)16(21)22/h1-4,13H,5-11H2,(H,21,22)
• InChIKey: MYMLCNACQUGMCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 4-({1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4543936
• LogD (pH = 7.4): -2.1288466
• Log P: 0.9899487
• 摩尔折射率: 85.5789 cm^3
• 极化性: 32.807323 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.97
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5