1-ethyl-4-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}piperazine-2,3-dione

• ChemBase编号: 522530
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: C1(=O)C(=O)N(CCN1CC(=O)N1C(c2nccs2)CCC1)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C15H20N4O3S/c1-2-17-7-8-18(15(22)14(17)21)10-12(20)19-6-3-4-11(19)13-16-5-9-23-13/h5,9,11H,2-4,6-8,10H2,1H3
• InChIKey: UMMOSTLQMRBQJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}piperazine-2,3-dione
• IUPAC传统名: 1-ethyl-4-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}piperazine-2,3-dione
• 别名: 1-ethyl-4-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}piperazine-2,3-dione

理论计算性质

JChem

• Acid pKa: 18.353218
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6052356
• LogD (pH = 7.4): -0.6050727
• Log P: -0.6050706
• 摩尔折射率: 84.5839 cm^3
• 极化性: 32.49991 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.91
• LOG S: -2.19
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4