(4aS,7aR)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 698171
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(oc3)C)CCN2Cc2oc(cc2)C)C1
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1coc(n1)C
• InChI: InChI=1S/C17H23N3O4S/c1-12-3-4-15(24-12)8-20-6-5-19(7-14-9-23-13(2)18-14)16-10-25(21,22)11-17(16)20/h3-4,9,16-17H,5-8,10-11H2,1-2H3/t16-,17+/m0/s1
• InChIKey: CPYBDDQOKISEIM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[(5-methylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(5-methyl-2-furyl)methyl]-4-[(2-methyl-1,3-oxazol-4-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5875088
• LogD (pH = 7.4): -0.33209467
• Log P: -0.3276378
• 摩尔折射率: 92.3741 cm^3
• 极化性: 36.857574 Å^3
• 极化表面积: 79.79 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: 7
• 质子供体: 0
• Log P: -0.48
• LOG S: -0.45
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 4