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

• ChemBase编号: 825710
• 分子式: C17H21N3O4S2
• 平均质量: 395.49634
• 单一同位素质量: 395.09734817
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nc(sc3)C)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1csc(n1)C
• InChI: InChI=1S/C17H21N3O4S2/c1-11-3-4-13(24-11)7-19-5-6-20(16-10-26(22,23)9-15(16)19)17(21)14-8-25-12(2)18-14/h3-4,8,15-16H,5-7,9-10H2,1-2H3/t15-,16+/m1/s1
• InChIKey: QJLRXDQJSDNLFF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methyl-1,3-thiazole-4-carbonyl)-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-thiazole-4-carbonyl)-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-thiazol-4-yl)carbonyl]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): 0.019705242
• LogD (pH = 7.4): 0.049839646
• Log P: 0.050237685
• 摩尔折射率: 97.3524 cm^3
• 极化性: 38.202374 Å^3
• 极化表面积: 83.72 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: 0
• Log P: -0.18
• LOG S: -3.24
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3