2-methyl-8-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 506220
• 分子式: C13H16N4O3S2
• 平均质量: 340.42114
• 单一同位素质量: 340.06638239
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)c1nc(sc1)SC)C2
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C13H16N4O3S2/c1-15-6-10(18)17-4-3-16(5-9(17)12(15)20)11(19)8-7-22-13(14-8)21-2/h7,9H,3-6H2,1-2H3
• InChIKey: NKHWRJDAICAPHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 2-methyl-8-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 2-methyl-8-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.391422
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2659595
• LogD (pH = 7.4): -0.26595944
• Log P: -0.26595944
• 摩尔折射率: 83.2061 cm^3
• 极化性: 31.74228 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.03
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2