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

• ChemBase编号: 353523
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1ccc(C(=O)C)cc1
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H24N2O4S/c1-3-18(22)20-9-8-19(16-11-25(23,24)12-17(16)20)10-14-4-6-15(7-5-14)13(2)21/h4-7,16-17H,3,8-12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: TUGZSYBOTGGUIG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-acetylphenyl)methyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-acetylphenyl)methyl]-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-(4-{[(4aS*,7aR*)-6,6-dioxido-4-propionylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.086912
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.010791834
• LogD (pH = 7.4): 0.026526468
• Log P: 0.026730811
• 摩尔折射率: 94.8939 cm^3
• 极化性: 37.953445 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.34
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4