2-[(4aS,7aR)-4-(2-fluorobenzoyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase编号: 685816
• 分子式: C15H17FN2O5S
• 平均质量: 356.3692832
• 单一同位素质量: 356.08422087
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3c(F)cccc3)CCN([C@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccc1F
• InChI: InChI=1S/C15H17FN2O5S/c16-11-4-2-1-3-10(11)15(21)18-6-5-17(7-14(19)20)12-8-24(22,23)9-13(12)18/h1-4,12-13H,5-9H2,(H,19,20)/t12-,13+/m0/s1
• InChIKey: IGZRENMCBHELJL-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,7aR)-4-(2-fluorobenzoyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• IUPAC传统名: [(4aS,7aR)-4-(2-fluorobenzoyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• 别名: [(4aS*,7aR*)-4-(2-fluorobenzoyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.8269883
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6790833
• LogD (pH = 7.4): -3.8591607
• Log P: -2.284855
• 摩尔折射率: 82.2231 cm^3
• 极化性: 32.54007 Å^3
• 极化表面积: 94.99 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: 6
• 质子供体: 1
• Log P: -0.47
• LOG S: -4.78
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3