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

• ChemBase编号: 563182
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cocc3)CCN2Cc2c(nc[nH]2)C)C1
• Canonical SMILES: Cc1nc[nH]c1CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cocc1
• InChI: InChI=1S/C16H22N4O3S/c1-12-14(18-11-17-12)7-20-4-3-19(6-13-2-5-23-8-13)15-9-24(21,22)10-16(15)20/h2,5,8,11,15-16H,3-4,6-7,9-10H2,1H3,(H,17,18)/t15-,16+/m0/s1
• InChIKey: DQVSVLWFWXDASA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(furan-3-ylmethyl)-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-(furan-3-ylmethyl)-4-[(5-methyl-3H-imidazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-furylmethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.634208
• LogD (pH = 7.4): -0.7115258
• Log P: -0.66072696
• 摩尔折射率: 90.1428 cm^3
• 极化性: 35.90398 Å^3
• 极化表面积: 82.44 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: -0.81
• LOG S: -0.06
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4