4-[(4aS,7aR)-4-ethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 375802
• 分子式: C15H21N3O5S2
• 平均质量: 387.47434
• 单一同位素质量: 387.09226279
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(S(=O)(=O)N)cc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H21N3O5S2/c1-2-17-7-8-18(14-10-24(20,21)9-13(14)17)15(19)11-3-5-12(6-4-11)25(16,22)23/h3-6,13-14H,2,7-10H2,1H3,(H2,16,22,23)/t13-,14+/m1/s1
• InChIKey: BEIKNCVOJKXBPE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aS,7aR)-4-ethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[(4aS,7aR)-4-ethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]benzenesulfonamide
• 别名: 4-{[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.941652
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2578099
• LogD (pH = 7.4): -1.1417344
• Log P: -1.1389126
• 摩尔折射率: 92.8286 cm^3
• 极化性: 37.537617 Å^3
• 极化表面积: 117.85 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: 6
• 质子供体: 1
• Log P: -1.2
• LOG S: -2.31
• 极化表面积: 117.85 Å^2
• 可自由旋转的化学键: 3