(4aS,7aR)-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 736925
• 分子式: C17H22N4O5S
• 平均质量: 394.44538
• 单一同位素质量: 394.13109082
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CN3C(=O)OCC3)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)CN1CCOC1=O
• InChI: InChI=1S/C17H22N4O5S/c22-16(10-20-6-7-26-17(20)23)21-5-4-19(9-13-2-1-3-18-8-13)14-11-27(24,25)12-15(14)21/h1-3,8,14-15H,4-7,9-12H2/t14-,15+/m1/s1
• InChIKey: GOFMLLCXJDZARR-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{2-[(4aS*,7aR*)-6,6-dioxido-4-(pyridin-3-ylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.313263
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9289205
• LogD (pH = 7.4): -1.8835757
• Log P: -1.8829659
• 摩尔折射率: 95.0621 cm^3
• 极化性: 38.283344 Å^3
• 极化表面积: 100.12 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: -1.21
• LOG S: -1.05
• 极化表面积: 100.12 Å^2
• 可自由旋转的化学键: 4