(3S,9aR)-3-benzyl-8-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 563626
• 分子式: C25H25FN4O2S
• 平均质量: 464.5550032
• 单一同位素质量: 464.16822528
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)Cc1ccccc1)C)CN(Cc1nc(cs1)c1ccc(cc1)F)CC2
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CN1CCN2[C@H](C1)C(=O)N([C@H](C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C25H25FN4O2S/c1-28-21(13-17-5-3-2-4-6-17)25(32)30-12-11-29(14-22(30)24(28)31)15-23-27-20(16-33-23)18-7-9-19(26)10-8-18/h2-10,16,21-22H,11-15H2,1H3/t21-,22+/m0/s1
• InChIKey: ZQSMBMGVFDECKT-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.33
• LOG S: -1.94
• 极化表面积: 56.75 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 17.606894
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6024823
• LogD (pH = 7.4): 3.1394088
• Log P: 3.153162
• 摩尔折射率: 124.4373 cm^3
• 极化性: 49.19952 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5