2-[(4aR,7aS)-4-{[3-(difluoromethoxy)phenyl]methyl}-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase编号: 669785
• 分子式: C16H20F2N2O5S
• 平均质量: 390.4022064
• 单一同位素质量: 390.10609919
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(OC(F)F)ccc3)CCN2CC(=O)O)C1
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)OC(F)F
• InChI: InChI=1S/C16H20F2N2O5S/c17-16(18)25-12-3-1-2-11(6-12)7-19-4-5-20(8-15(21)22)14-10-26(23,24)9-13(14)19/h1-3,6,13-14,16H,4-5,7-10H2,(H,21,22)/t13-,14+/m0/s1
• InChIKey: VZMFQTKTKFCRLZ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -0.93315464
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.76975
• LogD (pH = 7.4): -2.3923995
• Log P: -1.7505544
• 摩尔折射率: 88.1497 cm^3
• 极化性: 35.360016 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.64
• LOG S: -4.66
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6