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

• ChemBase编号: 502296
• 分子式: C24H23FN4O2S
• 平均质量: 450.5284232
• 单一同位素质量: 450.15257522
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccccc1)CN(Cc1nc(cs1)c1ccc(cc1)F)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C24H23FN4O2S/c25-18-8-6-17(7-9-18)20-15-32-22(26-20)14-28-10-11-29-21(13-28)23(30)27-19(24(29)31)12-16-4-2-1-3-5-16/h1-9,15,19,21H,10-14H2,(H,27,30)/t19-,21+/m0/s1
• InChIKey: WQIKWIMWWDOMFI-PZJWPPBQSA-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}-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}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-benzyl-8-{[4-(4-fluorophenyl)-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: 10.9244585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.431789
• LogD (pH = 7.4): 2.9177852
• Log P: 2.929486
• 摩尔折射率: 119.5406 cm^3
• 极化性: 47.360664 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: 3.58
• LOG S: -2.63
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5