(4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-[(2E)-3-phenylprop-2-en-1-yl]-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 843238
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C/C=C/c1ccccc1)N(C)C
• InChI: InChI=1S/C18H25N3O3S/c1-19(2)18(22)21-12-11-20(16-13-25(23,24)14-17(16)21)10-6-9-15-7-4-3-5-8-15/h3-9,16-17H,10-14H2,1-2H3/b9-6+/t16-,17+/m0/s1
• InChIKey: HPGTZRFSOLUQGM-RUZMYDRRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-[(2E)-3-phenylprop-2-en-1-yl]-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-[(2E)-3-phenylprop-2-en-1-yl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-[(2E)-3-phenyl-2-propen-1-yl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44230407
• LogD (pH = 7.4): 0.49160355
• Log P: 0.49226972
• 摩尔折射率: 98.6529 cm^3
• 极化性: 38.85426 Å^3
• 极化表面积: 60.93 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: 1.71
• LOG S: -3.31
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3