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

• ChemBase编号: 590663
• 分子式: C24H24N4O2S
• 平均质量: 432.53796
• 单一同位素质量: 432.16199703
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccccc1)CN(Cc1nc(cs1)c1ccccc1)CC2
• Canonical SMILES: O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C24H24N4O2S/c29-23-21-14-27(15-22-25-20(16-31-22)18-9-5-2-6-10-18)11-12-28(21)24(30)19(26-23)13-17-7-3-1-4-8-17/h1-10,16,19,21H,11-15H2,(H,26,29)/t19-,21-/m1/s1
• InChIKey: SRRLSWNEJMCEEQ-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-benzyl-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-benzyl-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-benzyl-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: 10.950945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2729118
• LogD (pH = 7.4): 2.774454
• Log P: 2.7867842
• 摩尔折射率: 119.3242 cm^3
• 极化性: 47.703823 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -2.2
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5