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

• ChemBase编号: 472946
• 分子式: C20H23FN4O2S
• 平均质量: 402.4856232
• 单一同位素质量: 402.15257522
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(Cc1nc(cs1)c1ccc(cc1)F)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN4O2S/c1-2-3-15-20(27)25-9-8-24(10-17(25)19(26)23-15)11-18-22-16(12-28-18)13-4-6-14(21)7-5-13/h4-7,12,15,17H,2-3,8-11H2,1H3,(H,23,26)/t15-,17+/m0/s1
• InChIKey: UUOPKFHPJWQYFB-DOTOQJQBSA-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-propyl-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-propyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-3-propyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.96739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7425536
• LogD (pH = 7.4): 2.2285604
• Log P: 2.2402508
• 摩尔折射率: 104.0466 cm^3
• 极化性: 41.47131 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: 3.23
• LOG S: -1.81
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3