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

• ChemBase编号: 445001
• 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)Nc3ccccc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C16H23N3O3S/c1-2-8-18-9-10-19(15-12-23(21,22)11-14(15)18)16(20)17-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3,(H,17,20)/t14-,15+/m1/s1
• InChIKey: MERVFPALHDLGEQ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.375462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5399239
• LogD (pH = 7.4): 0.8259106
• Log P: 0.8311037
• 摩尔折射率: 89.656 cm^3
• 极化性: 35.340683 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.22
• LOG S: -2.7
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3