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

• ChemBase编号: 536736
• 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)Cc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C16H24N2O4S2/c1-3-13-6-4-5-7-14(13)10-17-8-9-18(23(2,19)20)16-12-24(21,22)11-15(16)17/h4-7,15-16H,3,8-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: RSOISWMGZOXTCQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-ethylphenyl)methyl]-4-methanesulfonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-ethylphenyl)methyl]-4-methanesulfonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-ethylbenzyl)-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): 0.12911797
• LogD (pH = 7.4): 0.22028099
• Log P: 0.22157632
• 摩尔折射率: 93.1074 cm^3
• 极化性: 38.25784 Å^3
• 极化表面积: 74.76 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: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.33
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3