(4aS,7aR)-4-(1H-imidazol-2-ylmethyl)-6,6-dioxo-N-phenyl-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 745654
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3ccccc3)CCN([C@@H]2C1)Cc1ncc[nH]1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ncc[nH]1)Nc1ccccc1
• InChI: InChI=1S/C17H21N5O3S/c23-17(20-13-4-2-1-3-5-13)22-9-8-21(10-16-18-6-7-19-16)14-11-26(24,25)12-15(14)22/h1-7,14-15H,8-12H2,(H,18,19)(H,20,23)/t14-,15+/m1/s1
• InChIKey: MQWBVXGPUUUHRA-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.548178
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0053363
• LogD (pH = 7.4): -0.39436898
• Log P: -0.36905715
• 摩尔折射率: 97.2778 cm^3
• 极化性: 38.092068 Å^3
• 极化表面积: 98.4 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: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.47
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3