2-methyl-8-[(2-phenyl-1,3-thiazol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 471275
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1nc(sc1)c1ccccc1
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c1-20-11-16(23)22-8-7-21(10-15(22)18(20)24)9-14-12-25-17(19-14)13-5-3-2-4-6-13/h2-6,12,15H,7-11H2,1H3
• InChIKey: MKJYUEGHCKCASS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.659586
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30462638
• LogD (pH = 7.4): 0.7744292
• Log P: 0.7853696
• 摩尔折射率: 105.5962 cm^3
• 极化性: 37.447285 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.71
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3