1-(2-chloropyridin-3-yl)-3-[(4-methylphenyl)sulfanyl]pyrrolidine-2,5-dione

• ChemBase编号: 83889
• 分子式: C16H13ClN2O2S
• 平均质量: 332.80462
• 单一同位素质量: 332.03862635
• SMILES: N1(c2cccnc2Cl)C(=O)CC(C1=O)Sc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)SC1CC(=O)N(C1=O)c1cccnc1Cl
• InChI: InChI=1S/C16H13ClN2O2S/c1-10-4-6-11(7-5-10)22-13-9-14(20)19(16(13)21)12-3-2-8-18-15(12)17/h2-8,13H,9H2,1H3
• InChIKey: SRMSDNXWDCQPHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloropyridin-3-yl)-3-[(4-methylphenyl)sulfanyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-(2-chloropyridin-3-yl)-3-[(4-methylphenyl)sulfanyl]pyrrolidine-2,5-dione
• 别名: 1-(2-chloro-3-pyridyl)-3-[(4-methylphenyl)thio]pyrrolidine-2,5-dione

登记号

• MDL号: MFCD00114891
• PubChem SID: 162071006
• PubChem CID: 2781070

理论计算性质

• Acid pKa: 10.937633
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.101677
• LogD (pH = 7.4): 3.1015556
• Log P: 3.1016815
• 摩尔折射率: 87.7475 cm^3
• 极化性: 33.702362 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true