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

• ChemBase编号: 673245
• 分子式: C13H20N4O5S2
• 平均质量: 376.4517
• 单一同位素质量: 376.08751176
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)c1nn(cc1)CC
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C13H20N4O5S2/c1-3-15-5-4-10(14-15)13(18)16-6-7-17(23(2,19)20)12-9-24(21,22)8-11(12)16/h4-5,11-12H,3,6-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: GLXQUVBXORPJJB-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.209301
• LogD (pH = 7.4): -2.2092998
• Log P: -2.2092998
• 摩尔折射率: 97.0743 cm^3
• 极化性: 34.747757 Å^3
• 极化表面积: 109.65 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: 6
• 质子供体: 0
• Log P: -2.53
• LOG S: -1.09
• 极化表面积: 109.65 Å^2
• 可自由旋转的化学键: 2