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

• ChemBase编号: 556558
• 分子式: C21H21FN6O2S
• 平均质量: 440.4938432
• 单一同位素质量: 440.14307316
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1nc[nH]c1)CN(Cc1nc(cs1)c1ccc(cc1)F)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N2[C@@H]1CN(CC2)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN6O2S/c22-14-3-1-13(2-4-14)17-11-31-19(25-17)10-27-5-6-28-18(9-27)20(29)26-16(21(28)30)7-15-8-23-12-24-15/h1-4,8,11-12,16,18H,5-7,9-10H2,(H,23,24)(H,26,29)/t16-,18+/m0/s1
• InChIKey: GCPAJRNZGAVRQI-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.65644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43916836
• LogD (pH = 7.4): 0.77873605
• Log P: 0.84083945
• 摩尔折射率: 111.9176 cm^3
• 极化性: 44.223972 Å^3
• 极化表面积: 94.22 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: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -1.58
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5