(4aS,7aR)-1-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 571114
• 分子式: C18H26N2O3S2
• 平均质量: 382.54064
• 单一同位素质量: 382.1384847
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CSCc3cc(cc(c3)C)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CSCc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H26N2O3S2/c1-13-6-14(2)8-15(7-13)9-24-10-18(21)20-5-4-19(3)16-11-25(22,23)12-17(16)20/h6-8,16-17H,4-5,9-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: AVQJXMTYRNXTHT-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-{[(3,5-dimethylbenzyl)thio]acetyl}-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2442194
• LogD (pH = 7.4): 1.3043636
• Log P: 1.3051869
• 摩尔折射率: 102.476 cm^3
• 极化性: 40.796997 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.02
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4