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

• ChemBase编号: 738774
• 分子式: C14H17ClN2O3S
• 平均质量: 328.81438
• 单一同位素质量: 328.06484109
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(Cl)cccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C14H17ClN2O3S/c1-16-6-7-17(13-9-21(19,20)8-12(13)16)14(18)10-4-2-3-5-11(10)15/h2-5,12-13H,6-9H2,1H3/t12-,13+/m1/s1
• InChIKey: QXCYRVMHNIGAIE-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-chlorobenzoyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-chlorobenzoyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-chlorobenzoyl)-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): 0.42897093
• LogD (pH = 7.4): 0.50128895
• Log P: 0.50229347
• 摩尔折射率: 80.7269 cm^3
• 极化性: 32.251694 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.29
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1