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

• ChemBase编号: 676377
• 分子式: C16H24N2O4S2
• 平均质量: 372.50276
• 单一同位素质量: 372.11774926
• SMILES: S1(=O)(=O)C[C@H]2N(S(=O)(=O)C)CCN([C@H]2C1)Cc1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C16H24N2O4S2/c1-12-4-5-14(8-13(12)2)9-17-6-7-18(23(3,19)20)16-11-24(21,22)10-15(16)17/h4-5,8,15-16H,6-7,9-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: ZRHYAPAPBIZUOU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-4-methanesulfonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-4-methanesulfonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3,4-dimethylbenzyl)-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): 0.22971612
• LogD (pH = 7.4): 0.28960943
• Log P: 0.29042903
• 摩尔折射率: 93.5476 cm^3
• 极化性: 38.183514 Å^3
• 极化表面积: 74.76 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: 0
• Log P: 1.6
• LOG S: -2.27
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2