(4aS,7aR)-1-(2,3-dimethylbenzoyl)-4-methanesulfonyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 349317
• 分子式: C16H22N2O5S2
• 平均质量: 386.48628
• 单一同位素质量: 386.09701381
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(c1cccc(c1C)C)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C16H22N2O5S2/c1-11-5-4-6-13(12(11)2)16(19)17-7-8-18(24(3,20)21)15-10-25(22,23)9-14(15)17/h4-6,14-15H,7-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: CKDNBGBFBVGZKA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,3-dimethylbenzoyl)-4-methanesulfonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,3-dimethylbenzoyl)-4-methanesulfonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,3-dimethylbenzoyl)-4-(methylsulfonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.35297552
• LogD (pH = 7.4): -0.3529753
• Log P: -0.3529753
• 摩尔折射率: 93.8767 cm^3
• 极化性: 37.726494 Å^3
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.42
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 1