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

• ChemBase编号: 442804
• 分子式: C15H18FN3O5S
• 平均质量: 371.3839232
• 单一同位素质量: 371.09511991
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3c(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)Nc1ccccc1F
• InChI: InChI=1S/C15H18FN3O5S/c16-10-3-1-2-4-11(10)17-15(22)19-6-5-18(7-14(20)21)12-8-25(23,24)9-13(12)19/h1-4,12-13H,5-9H2,(H,17,22)(H,20,21)/t12-,13+/m1/s1
• InChIKey: DXXIXPNXWMTMKE-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.6849777
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.78632
• LogD (pH = 7.4): -3.8321059
• Log P: -2.4903085
• 摩尔折射率: 86.6844 cm^3
• 极化性: 33.89592 Å^3
• 极化表面积: 107.02 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: 2
• Log P: 0.31
• LOG S: -5.55
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 3