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

• ChemBase编号: 420581
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)N(C)C)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1)N(C)C
• InChI: InChI=1S/C16H23N3O3S/c1-17(2)16(20)19-9-8-18(10-13-6-4-3-5-7-13)14-11-23(21,22)12-15(14)19/h3-7,14-15H,8-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: VCWUDIBRFWXMIF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-4-benzyl-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-4-benzyl-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-4-benzyl-N,N-dimethylhexahydrothieno[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): -0.24038136
• LogD (pH = 7.4): -0.11942807
• Log P: -0.11764596
• 摩尔折射率: 88.3343 cm^3
• 极化性: 35.350143 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.55
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2