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

• ChemBase编号: 359877
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(n[nH]c3)c3cc(ccc3)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c[nH]nc1c1cccc(c1)C
• InChI: InChI=1S/C18H22N4O3S/c1-12-4-3-5-13(8-12)17-14(9-19-20-17)18(23)22-7-6-21(2)15-10-26(24,25)11-16(15)22/h3-5,8-9,15-16H,6-7,10-11H2,1-2H3,(H,19,20)/t15-,16+/m1/s1
• InChIKey: NNJKAJSQPWPBBH-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.770488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65045303
• LogD (pH = 7.4): 0.74735683
• Log P: 0.74892986
• 摩尔折射率: 99.4149 cm^3
• 极化性: 39.82674 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: 0.29
• LOG S: -3.49
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2