6-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

• ChemBase编号: 172115
• 分子式: C15H13NO3
• 平均质量: 255.26862
• 单一同位素质量: 255.08954328
• SMILES: c1(cc2n(c1)CCC2C(=O)O)C(=O)c1ccccc1
• Canonical SMILES: OC(=O)C1CCn2c1cc(c2)C(=O)c1ccccc1
• InChI: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)11-8-13-12(15(18)19)6-7-16(13)9-11/h1-5,8-9,12H,6-7H2,(H,18,19)
• InChIKey: DJZUDKBHTXZJRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
• IUPAC传统名: 6-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
• 别名: 6-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic Acid; Ketorolac Impurity C; rac Ketorolac 6-Benzoyl Isomer

登记号

• CAS号: 1026936-07-1
• PubChem SID: 164228025
• PubChem CID: 10198970

理论计算性质

• Acid pKa: 3.8411674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7009162
• LogD (pH = 7.4): -0.87963
• Log P: 2.3633618
• 摩尔折射率: 70.317 cm^3
• 极化性: 26.83657 Å^3
• 极化表面积: 59.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - K235620

An isomeric impurity of Ketorolac (K235620).