(4aS,7aR)-1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 622496
• 分子式: C17H21FN4O2S
• 平均质量: 364.4376432
• 单一同位素质量: 364.13692515
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O2S/c1-20-6-7-21(17-12-25(23,24)11-16(17)20)9-13-8-19-22(10-13)15-4-2-14(18)3-5-15/h2-5,8,10,16-17H,6-7,9,11-12H2,1H3/t16-,17+/m1/s1
• InChIKey: DXZHOKFUYYSFED-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.16539134
• LogD (pH = 7.4): 0.75392646
• Log P: 0.77017355
• 摩尔折射率: 94.1711 cm^3
• 极化性: 37.578907 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.3
• LOG S: -1.1
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3