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

• ChemBase编号: 621372
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(n[nH]3)c3ccc(cc3)CC)CCN([C@@H]2C1)C
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C19H24N4O3S/c1-3-13-4-6-14(7-5-13)15-10-16(21-20-15)19(24)23-9-8-22(2)17-11-27(25,26)12-18(17)23/h4-7,10,17-18H,3,8-9,11-12H2,1-2H3,(H,20,21)/t17-,18+/m1/s1
• InChIKey: MMIIAZCZTGMNGI-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.400551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0430417
• LogD (pH = 7.4): 1.1083286
• Log P: 1.1134996
• 摩尔折射率: 103.8934 cm^3
• 极化性: 41.664368 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: 0.51
• LOG S: -2.47
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3