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

• ChemBase编号: 405460
• 分子式: C14H20N2O3S2
• 平均质量: 328.4502
• 单一同位素质量: 328.09153451
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(sc3)CC)CCN([C@@H]2C1)C
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C14H20N2O3S2/c1-3-11-6-10(7-20-11)14(17)16-5-4-15(2)12-8-21(18,19)9-13(12)16/h6-7,12-13H,3-5,8-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: MEMQCRLBUIMNFR-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-ethylthiophene-3-carbonyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-ethylthiophene-3-carbonyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-ethyl-3-thienyl)carbonyl]-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): 0.6991959
• LogD (pH = 7.4): 0.76816607
• Log P: 0.7691202
• 摩尔折射率: 82.6082 cm^3
• 极化性: 32.636578 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.29
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2