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

• ChemBase编号: 455398
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C17H23N3O5S/c1-18(2)17(23)20-8-7-19(14-10-26(24,25)11-15(14)20)16(22)13-5-3-12(9-21)4-6-13/h3-6,14-15,21H,7-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: NHGFVLPAGMGBNJ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.890853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5284003
• LogD (pH = 7.4): -1.5284001
• Log P: -1.5284001
• 摩尔折射率: 95.4793 cm^3
• 极化性: 37.368526 Å^3

Provided by Chembridge

• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: -1.63
• LOG S: -1.9