5-benzoyl-2,3-dihydro(2,2,3,3-2H4)-1H-pyrrolizine-1-carboxylic acid

• ChemBase编号: 172113
• 分子式: C15H13NO3
• 平均质量: 255.26862
• 单一同位素质量: 255.08954328
• SMILES: c12n(c(cc1)C(=O)c1ccccc1)CCC2C(=O)O
• Canonical SMILES: OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
• InChI: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
• InChIKey: OZWKMVRBQXNZKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzoyl-2,3-dihydro(2,2,3,3-^2H₄)-1H-pyrrolizine-1-carboxylic acid
• IUPAC传统名: 5-benzoyl(2,2,3,3-^2H₄)-1H-pyrrolizine-1-carboxylic acid
• 别名: 5-Benzoyl-2,3-dihydro-1H-(pyrrolizine-d4)-1-carboxylic Acid; (+/-)-Ketorolac-d4; Ketorolac-d4; RS 37619-d4; rac Ketorolac-d4

登记号

• CAS号: 1216451-53-4
• PubChem SID: 164228023
• PubChem CID: 46782030

理论计算性质

• Acid pKa: 3.8351793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6151371
• LogD (pH = 7.4): -0.9625098
• Log P: 2.2833629
• 摩尔折射率: 70.1945 cm^3
• 极化性: 26.837257 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

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Beige Solid
• 熔点: 149-151°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - K235602

Labelled Prostaglandin biosynthesis inhibitor. Analgesic; anti-inflammatory.

参考文献

• Rooks, W.H., et al.: Agents Actions, 12, 684 (1982)
• Guzman, A., et al.: J. Med. Chem., 29, 589 (1982)
• McQuary, H.J., et al.: Clin. Pharmacol. Ther., 39, 89 (1982)