(4aS,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-4-ethyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 752541
• 分子式: C13H19ClN2O2S2
• 平均质量: 334.88516
• 单一同位素质量: 334.05764754
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1sc(cc1)Cl)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C13H19ClN2O2S2/c1-2-15-5-6-16(7-10-3-4-13(14)19-10)12-9-20(17,18)8-11(12)15/h3-4,11-12H,2,5-9H2,1H3/t11-,12+/m1/s1
• InChIKey: ITWSDEOGLQXRGS-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-chloro-2-thienyl)methyl]-4-ethyloctahydrothieno[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): 1.0620258
• LogD (pH = 7.4): 1.5689437
• Log P: 1.5813831
• 摩尔折射率: 81.1962 cm^3
• 极化性: 33.30596 Å^3
• 极化表面积: 40.62 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: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.66
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3