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

• ChemBase编号: 375792
• 分子式: C11H20N2O4S
• 平均质量: 276.3525
• 单一同位素质量: 276.11437813
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCO)CCN([C@@H]2C1)CC
• Canonical SMILES: OCCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC
• InChI: InChI=1S/C11H20N2O4S/c1-2-12-4-5-13(11(15)3-6-14)10-8-18(16,17)7-9(10)12/h9-10,14H,2-8H2,1H3/t9-,10+/m1/s1
• InChIKey: NZEYJSBPCLQFLK-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-(3-hydroxypropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-(3-hydroxypropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.771101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.357889
• LogD (pH = 7.4): -2.1821246
• Log P: -2.179353
• 摩尔折射率: 66.4018 cm^3
• 极化性: 27.160902 Å^3
• 极化表面积: 77.92 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: 1
• Log P: -1.12
• LOG S: -1.57
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3