(9aR)-2-methyl-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 351974
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: [C@H]12N(C(=O)CN(C1=O)C)CCN(C2)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C1CN(C)C(=O)[C@@H]2N1CCN(C2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c1-20-11-17(23)22-8-7-21(9-15(22)18(20)24)10-16-19-14(12-25-16)13-5-3-2-4-6-13/h2-6,12,15H,7-11H2,1H3/t15-/m1/s1
• InChIKey: VBRMYXPNLVDCIJ-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (9aR)-2-methyl-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (9aR)-2-methyl-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (9aR)-2-methyl-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.658451
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18939352
• LogD (pH = 7.4): 0.76954836
• Log P: 0.7853696
• 摩尔折射率: 95.108 cm^3
• 极化性: 38.11111 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: 0.29
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3