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

• ChemBase编号: 620987
• 分子式: C16H20N6O3S
• 平均质量: 376.4334
• 单一同位素质量: 376.13175953
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nnccc3)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C)c1cccnn1
• InChI: InChI=1S/C16H20N6O3S/c1-11-13(18-10-17-11)7-21-5-6-22(15-9-26(24,25)8-14(15)21)16(23)12-3-2-4-19-20-12/h2-4,10,14-15H,5-9H2,1H3,(H,17,18)/t14-,15+/m1/s1
• InChIKey: YIECJNBNCMWPKG-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0174413
• LogD (pH = 7.4): -2.3008976
• Log P: -2.2559688
• 摩尔折射率: 95.2929 cm^3
• 极化性: 36.797993 Å^3
• 极化表面积: 112.15 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: 7
• 质子供体: 1
• Log P: -2.65
• LOG S: -0.99
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 3