(4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-(3-phenylpropanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 379230
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)CCc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C)CCc1ccccc1
• InChI: InChI=1S/C18H25N3O4S/c1-19(2)18(23)21-11-10-20(15-12-26(24,25)13-16(15)21)17(22)9-8-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: QCXGKLYSSSVKNU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-(3-phenylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-(3-phenylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-(3-phenylpropanoyl)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): -0.33631656
• LogD (pH = 7.4): -0.33631626
• Log P: -0.33631626
• 摩尔折射率: 97.3158 cm^3
• 极化性: 38.74977 Å^3
• 极化表面积: 78.0 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: 1.07
• LOG S: -2.88
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 3