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

• ChemBase编号: 591175
• 分子式: C13H19N3O3S2
• 平均质量: 329.43826
• 单一同位素质量: 329.08678348
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3nc(sc3)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C13H19N3O3S2/c1-9-14-10(6-20-9)5-13(17)16-4-3-15(2)11-7-21(18,19)8-12(11)16/h6,11-12H,3-5,7-8H2,1-2H3/t11-,12+/m1/s1
• InChIKey: DUBPFJVSUVAGIO-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]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): -1.0536727
• LogD (pH = 7.4): -0.95528513
• Log P: -0.95387805
• 摩尔折射率: 79.2506 cm^3
• 极化性: 31.997906 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.54
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2