(4aS,7aR)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(4-methyl-1H-imidazol-5-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 318996
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3n(ccn3)C)CCN2Cc2c(nc[nH]2)C)C1
• Canonical SMILES: Cn1ccnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H24N6O2S/c1-12-13(19-11-18-12)7-21-5-6-22(8-16-17-3-4-20(16)2)15-10-25(23,24)9-14(15)21/h3-4,11,14-15H,5-10H2,1-2H3,(H,18,19)/t14-,15+/m1/s1
• InChIKey: RPYJDMUTDDQYQF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(4-methyl-1H-imidazol-5-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(4-methyl-1H-imidazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9670205
• LogD (pH = 7.4): -1.687616
• Log P: -1.6226
• 摩尔折射率: 94.8079 cm^3
• 极化性: 37.61332 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.22
• LOG S: -1.12
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4