7-[(2H5)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

• ChemBase编号: 172117
• 分子式: C15H13NO3
• 平均质量: 255.26862
• 单一同位素质量: 255.08954328
• SMILES: c1c(c2n(c1)CCC2C(=O)O)C(=O)c1ccccc1
• Canonical SMILES: OC(=O)C1CCn2c1c(cc2)C(=O)c1ccccc1
• InChI: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)11-6-8-16-9-7-12(13(11)16)15(18)19/h1-6,8,12H,7,9H2,(H,18,19)
• InChIKey: RIQZRCMKWYHMOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(^2H₅)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
• IUPAC传统名: 7-(^2H₅)benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
• 别名: 7-(Benzoyl-d5)-2,3-dihydro-1H-pyrrolizine-1-carboxylic Acid; Ketorolac Impurity F-d5; rac Ketorolac 7-Benzoyl Isomer-d5

登记号

• PubChem SID: 164228027
• PubChem CID: 71749699

理论计算性质

• Acid pKa: 3.9029987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76055676
• LogD (pH = 7.4): -0.8486776
• Log P: 2.3633618
• 摩尔折射率: 70.317 cm^3
• 极化性: 26.86109 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 - K235627

A labelled isomeric impurity of Ketorolac (K235620).