(4aS,7aR)-1-(1H-imidazol-4-ylmethyl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 611657
• 分子式: C17H26N6O2S
• 平均质量: 378.49234
• 单一同位素质量: 378.1837951
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3n(ccn3)CCC)CCN2Cc2nc[nH]c2)C1
• Canonical SMILES: CCCn1ccnc1CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c[nH]cn1
• InChI: InChI=1S/C17H26N6O2S/c1-2-4-21-5-3-19-17(21)10-23-7-6-22(9-14-8-18-13-20-14)15-11-26(24,25)12-16(15)23/h3,5,8,13,15-16H,2,4,6-7,9-12H2,1H3,(H,18,20)/t15-,16+/m0/s1
• InChIKey: NKWCTDQIYLNENJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1H-imidazol-4-ylmethyl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1H-imidazol-4-ylmethyl)-4-[(1-propylimidazol-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1H-imidazol-4-ylmethyl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 12.908468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9138547
• LogD (pH = 7.4): -0.758499
• Log P: -0.71316904
• 摩尔折射率: 99.0893 cm^3
• 极化性: 39.521744 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.62
• LOG S: -1.73
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 6