5-benzoyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,3-dihydro-1H-pyrrolizine-1-carboxamide

• ChemBase编号: 172118
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1cc2n(c1C(=O)c1ccccc1)CCC2C(=O)NC(CO)(CO)CO
• Canonical SMILES: OCC(NC(=O)C1CCn2c1ccc2C(=O)c1ccccc1)(CO)CO
• InChI: InChI=1S/C19H22N2O5/c22-10-19(11-23,12-24)20-18(26)14-8-9-21-15(14)6-7-16(21)17(25)13-4-2-1-3-5-13/h1-7,14,22-24H,8-12H2,(H,20,26)
• InChIKey: QYIXDZZHVVTARJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzoyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,3-dihydro-1H-pyrrolizine-1-carboxamide
• IUPAC传统名: 5-benzoyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,3-dihydro-1H-pyrrolizine-1-carboxamide
• 别名: (±)-5-Benzoyl-2,3-dihydro-N-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]-1H-pyrrolizine-1-carboxamide; Ketoroloc Impurity E; rac Ketoroloc Tris Amide Impurity

登记号

• CAS号: 167105-80-8
• PubChem SID: 164228028
• PubChem CID: 71587564

理论计算性质

• Acid pKa: 12.091577
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.38667393
• LogD (pH = 7.4): -0.38668168
• Log P: -0.38667384
• 摩尔折射率: 95.3501 cm^3
• 极化性: 36.793644 Å^3
• 极化表面积: 111.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - K235640

An impurity of Ketorolac (K235650).

参考文献

• Brandl, M. et al.: J. Pharmac. Sci., 84, 1151 (1995)