(3R,9S)-5-thia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8,12-trione

• ChemBase编号: 176724
• 分子式: C9H10N2O3S
• 平均质量: 226.2523
• 单一同位素质量: 226.04121319
• SMILES: [C@@H]12N(C(=O)[C@H]3N(C1=O)CSC3)C(=O)CC2
• Canonical SMILES: O=C1N2CSC[C@H]2C(=O)N2[C@H]1CCC2=O
• InChI: InChI=1S/C9H10N2O3S/c12-7-2-1-5-8(13)10-4-15-3-6(10)9(14)11(5)7/h5-6H,1-4H2/t5-,6-/m0/s1
• InChIKey: HLWTZCIFAMNMKX-WDSKDSINSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9S)-5-thia-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8,12-trione
• IUPAC传统名: (3R,9S)-5-thia-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8,12-trione
• 别名: Dihydro-1H,3H,5H-pyrrolo[1,2-a]thiazolo[3,4-d]pyrazine-5,8,10(5aH,10aH)-trione; Pidotimod Impurity Y; Pidotimod Diketopiperazine

登记号

• PubChem SID: 164232634
• PubChem CID: 71751666

理论计算性质

• Acid pKa: 15.424809
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0811653
• LogD (pH = 7.4): -1.0811653
• Log P: -1.0811653
• 摩尔折射率: 52.7563 cm^3
• 极化性: 20.817413 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White to Off-White Solid
• 熔点: 208-210°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - P437660

An impurity product of Pidotimod (P437650).

参考文献

• Crimella, T. et al.: Arzneim.-Forsch., 44, 1405 (1994)
• Gu, C., et al.: Pharm. Res., 25, 979 (1994)
• Fliri, A., et al.: J. Med. Chem., 52, 8038 (1994)
• Giagulli, C., et al.: Int. Immunopharmacol., 9, 1366 (1994)