(4aS,7aR)-1-[(1-ethyl-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: 567182
• 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)CC)CCN2Cc2c(nc[nH]2)C)C1
• Canonical SMILES: CCn1ccnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H26N6O2S/c1-3-21-5-4-18-17(21)9-23-7-6-22(8-14-13(2)19-12-20-14)15-10-26(24,25)11-16(15)23/h4-5,12,15-16H,3,6-11H2,1-2H3,(H,19,20)/t15-,16+/m1/s1
• InChIKey: SHCTXPVQNGFQRL-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-ethyl-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: (4aS,7aR)-1-[(1-ethylimidazol-2-yl)methyl]-4-[(5-methyl-3H-imidazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-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): -2.5969899
• LogD (pH = 7.4): -1.3298198
• Log P: -1.265792
• 摩尔折射率: 99.5565 cm^3
• 极化性: 39.447742 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.69
• LOG S: -1.67
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 5