(4aR,7aS)-1-methyl-4-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 595089
• 分子式: C16H20N4O3S2
• 平均质量: 380.485
• 单一同位素质量: 380.09768252
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(n[nH]3)c3sc(cc3)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C16H20N4O3S2/c1-10-3-4-15(24-10)11-7-12(18-17-11)16(21)20-6-5-19(2)13-8-25(22,23)9-14(13)20/h3-4,7,13-14H,5-6,8-9H2,1-2H3,(H,17,18)/t13-,14+/m1/s1
• InChIKey: NDPFPPHVWHOJER-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 8.957594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50876707
• LogD (pH = 7.4): 0.5659982
• Log P: 0.5785184
• 摩尔折射率: 96.1974 cm^3
• 极化性: 38.533405 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.11
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2