5-benzoyl-1-methoxy-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

• ChemBase编号: 172985
• 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(C(=O)O)OC
• Canonical SMILES: COC1(CCn2c1ccc2C(=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H15NO4/c1-21-16(15(19)20)9-10-17-12(7-8-13(16)17)14(18)11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,19,20)
• InChIKey: GDFTXJNJRPKPJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzoyl-1-methoxy-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
• IUPAC传统名: 5-benzoyl-1-methoxy-2,3-dihydropyrrolizine-1-carboxylic acid
• 别名: 5-Benzoyl-1-methoxy-2,3-dihydro-1H-pyrrolizine-1-carboxylic Acid; Ketorolac Impurity D; rac 1-Methoxy Ketorolac

登记号

• PubChem SID: 164228895
• PubChem CID: 71587999

理论计算性质

• Acid pKa: 3.3284142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04958694
• LogD (pH = 7.4): -1.3136556
• Log P: 2.1062703
• 摩尔折射率: 76.3021 cm^3
• 极化性: 29.381466 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 - M262725

An impurity of the analgesic Ketorolac (K235650).