(4aS,7aR)-1-[(3,5-dimethylphenyl)methyl]-4-methanesulfonyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 756676
• 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(cc(c1)C)C
• Canonical SMILES: Cc1cc(CN2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)S(=O)(=O)C)cc(c1)C
• InChI: InChI=1S/C16H24N2O4S2/c1-12-6-13(2)8-14(7-12)9-17-4-5-18(23(3,19)20)16-11-24(21,22)10-15(16)17/h6-8,15-16H,4-5,9-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: KAGPMZVWMXSHST-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3,5-dimethylphenyl)methyl]-4-methanesulfonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3,5-dimethylphenyl)methyl]-4-methanesulfonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3,5-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): 0.21351935
• LogD (pH = 7.4): 0.289371
• Log P: 0.29042903
• 摩尔折射率: 93.5476 cm^3
• 极化性: 38.183636 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