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

• ChemBase编号: 739974
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3oc(cc3)CO)CCN2Cc2c(nc[nH]2)C)C1
• Canonical SMILES: OCc1ccc(o1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H24N4O4S/c1-12-15(19-11-18-12)7-21-5-4-20(6-13-2-3-14(8-22)25-13)16-9-26(23,24)10-17(16)21/h2-3,11,16-17,22H,4-10H2,1H3,(H,18,19)/t16-,17+/m0/s1
• InChIKey: LXGGJDAZEOVNKA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[5-(hydroxymethyl)furan-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-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-[(5-methyl-3H-imidazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (5-{[(4aS*,7aR*)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.559158
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5911095
• LogD (pH = 7.4): -1.6379215
• Log P: -1.5880746
• 摩尔折射率: 96.7137 cm^3
• 极化性: 38.388176 Å^3
• 极化表面积: 102.67 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: 7
• 质子供体: 2
• Log P: -1.99
• LOG S: 0.42
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 5