(4aR,7aS)-1-ethyl-4-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 352045
• 分子式: C13H19N3O3S3
• 平均质量: 361.50326
• 单一同位素质量: 361.05885448
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nc(sc3)SC)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1csc(n1)SC
• InChI: InChI=1S/C13H19N3O3S3/c1-3-15-4-5-16(11-8-22(18,19)7-10(11)15)12(17)9-6-21-13(14-9)20-2/h6,10-11H,3-5,7-8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: FJVSOXCETCYMJD-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-{[2-(methylthio)-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): 0.52996075
• LogD (pH = 7.4): 0.611029
• Log P: 0.61216694
• 摩尔折射率: 87.7393 cm^3
• 极化性: 34.963787 Å^3
• 极化表面积: 70.58 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: 5
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.98
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3