methyl 5-benzoyl-1-hydroxy-2,3-dihydro-1H-pyrrolizine-1-carboxylate

• ChemBase编号: 170683
• 分子式: C16H15NO4
• 平均质量: 285.2946
• 单一同位素质量: 285.10010797
• SMILES: c1cc2n(c1C(=O)c1ccccc1)CCC2(O)C(=O)OC
• Canonical SMILES: COC(=O)C1(O)CCn2c1ccc2C(=O)c1ccccc1
• InChI: InChI=1S/C16H15NO4/c1-21-15(19)16(20)9-10-17-12(7-8-13(16)17)14(18)11-5-3-2-4-6-11/h2-8,20H,9-10H2,1H3
• InChIKey: BVOPXASBFYEPRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-benzoyl-1-hydroxy-2,3-dihydro-1H-pyrrolizine-1-carboxylate
• IUPAC传统名: methyl 5-benzoyl-1-hydroxy-2,3-dihydropyrrolizine-1-carboxylate
• 别名: 5-Benzoyl-1-hydroxy-2,3-dihydro-1H-pyrrolizine-1-carboxylic Acid Methyl Ester; Ketorolac Impurity G; rac 1-Hydroxy Ketorolac Methyl Ester

登记号

• PubChem SID: 164226593
• PubChem CID: 71587997

理论计算性质

• Acid pKa: 11.33283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6090373
• LogD (pH = 7.4): 1.6089872
• Log P: 1.6090379
• 摩尔折射率: 76.32 cm^3
• 极化性: 29.55879 Å^3
• 极化表面积: 68.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H943655

An impurity of Ketorolac (K235650).