(4aR,7aS)-1-butanoyl-4-[3-(thiophen-3-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 651992
• 分子式: C17H24N2O4S2
• 平均质量: 384.51346
• 单一同位素质量: 384.11774926
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CCC)CCN2C(=O)CCc2cscc2)C1
• Canonical SMILES: CCCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1cscc1
• InChI: InChI=1S/C17H24N2O4S2/c1-2-3-16(20)18-7-8-19(15-12-25(22,23)11-14(15)18)17(21)5-4-13-6-9-24-10-13/h6,9-10,14-15H,2-5,7-8,11-12H2,1H3/t14-,15+/m1/s1
• InChIKey: XWYQJGTWXAGTTN-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-butanoyl-4-[3-(thiophen-3-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-butanoyl-4-[3-(thiophen-3-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-butyryl-4-[3-(3-thienyl)propanoyl]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): 0.4754232
• LogD (pH = 7.4): 0.4754236
• Log P: 0.4754236
• 摩尔折射率: 95.1794 cm^3
• 极化性: 38.147743 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.15
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 5