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

• ChemBase编号: 728705
• 分子式: C18H21FN4O3S
• 平均质量: 392.4477432
• 单一同位素质量: 392.13183977
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C18H21FN4O3S/c1-12(24)23-7-6-22(16-10-27(25,26)11-17(16)23)9-14-8-20-21-18(14)13-2-4-15(19)5-3-13/h2-5,8,16-17H,6-7,9-11H2,1H3,(H,20,21)/t16-,17+/m0/s1
• InChIKey: PCCRTZCXHGMRHP-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14278045
• LogD (pH = 7.4): 0.2470046
• Log P: 0.24850906
• 摩尔折射率: 98.5322 cm^3
• 极化性: 39.7979 Å^3
• 极化表面积: 86.37 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: 1
• Log P: 0.52
• LOG S: -2.5
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3