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

• ChemBase编号: 610468
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)C(=O)Cc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1)Cc1ccccc1
• InChI: InChI=1S/C19H24N2O4S/c22-18(11-14-5-2-1-3-6-14)20-9-10-21(19(23)15-7-4-8-15)17-13-26(24,25)12-16(17)20/h1-3,5-6,15-17H,4,7-13H2/t16-,17+/m0/s1
• InChIKey: BMIOGXMRSQAYNM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(2-phenylacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(2-phenylacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(phenylacetyl)octahydrothieno[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): 0.32967263
• LogD (pH = 7.4): 0.32967335
• Log P: 0.32967338
• 摩尔折射率: 96.2449 cm^3
• 极化性: 38.712585 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: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.82
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3