(4aR,7aS)-1-ethyl-4-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 709072
• 分子式: C15H22N2O5S
• 平均质量: 342.41058
• 单一同位素质量: 342.12494281
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(=O)c(co1)OC)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C15H22N2O5S/c1-3-16-4-5-17(13-10-23(19,20)9-12(13)16)7-11-6-14(18)15(21-2)8-22-11/h6,8,12-13H,3-5,7,9-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: DXZRAXPXQYBGBR-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-[(5-methoxy-4-oxopyran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.9757169
• LogD (pH = 7.4): -0.7000285
• Log P: -0.69508964
• 摩尔折射率: 87.4846 cm^3
• 极化性: 34.44069 Å^3
• 极化表面积: 76.15 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: -0.57
• LOG S: -0.2
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 4