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

• ChemBase编号: 772043
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nc[nH]3)C)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C16H22N6O3S/c1-10-12(19-8-17-10)5-21-3-4-22(14-7-26(24,25)6-13(14)21)16(23)15-11(2)18-9-20-15/h8-9,13-14H,3-7H2,1-2H3,(H,17,19)(H,18,20)/t13-,14+/m1/s1
• InChIKey: CKNLWQWUCGWNPE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(4-methyl-1H-imidazole-5-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-(5-methyl-3H-imidazole-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-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: 10.911975
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.403618
• LogD (pH = 7.4): -2.5585415
• Log P: -2.5114756
• 摩尔折射率: 95.3823 cm^3
• 极化性: 37.162712 Å^3
• 极化表面积: 115.05 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: 6
• 质子供体: 2
• Log P: -1.58
• LOG S: -1.92
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 3