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

• ChemBase编号: 476800
• 分子式: C21H25FN4O2S
• 平均质量: 416.5122032
• 单一同位素质量: 416.16822528
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CC(C)C)CN(Cc1nc(cs1)c1ccc(cc1)F)CC2
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1scc(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H25FN4O2S/c1-13(2)9-16-21(28)26-8-7-25(10-18(26)20(27)24-16)11-19-23-17(12-29-19)14-3-5-15(22)6-4-14/h3-6,12-13,16,18H,7-11H2,1-2H3,(H,24,27)/t16-,18-/m1/s1
• InChIKey: WWZOQCUXWWEGPM-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.020398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.029573
• LogD (pH = 7.4): 2.515592
• Log P: 2.5272698
• 摩尔折射率: 108.5952 cm^3
• 极化性: 43.307095 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: 3.62
• LOG S: -2.52
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4