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

• ChemBase编号: 665770
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)CC(C)C)C)CN(Cc1nc(cs1)c1ccccc1)CC2
• Canonical SMILES: CC(C[C@@H]1N(C)C(=O)[C@@H]2N(C1=O)CCN(C2)Cc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O2S/c1-15(2)11-18-22(28)26-10-9-25(12-19(26)21(27)24(18)3)13-20-23-17(14-29-20)16-7-5-4-6-8-16/h4-8,14-15,18-19H,9-13H2,1-3H3/t18-,19+/m0/s1
• InChIKey: VIQYBYPNINRAHM-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-2-methyl-3-(2-methylpropyl)-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-2-methyl-3-(2-methylpropyl)-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-isobutyl-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: 17.633116
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0408835
• LogD (pH = 7.4): 2.593753
• Log P: 2.608244
• 摩尔折射率: 113.2755 cm^3
• 极化性: 45.474247 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 4.07
• LOG S: -1.61
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4