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

• ChemBase编号: 778574
• 分子式: C16H21FN2O4S
• 平均质量: 356.4123432
• 单一同位素质量: 356.12060638
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(cc(cc3)F)C)CCN2CC(=O)O)C1
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1C)F
• InChI: InChI=1S/C16H21FN2O4S/c1-11-6-13(17)3-2-12(11)7-18-4-5-19(8-16(20)21)15-10-24(22,23)9-14(15)18/h2-3,6,14-15H,4-5,7-10H2,1H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: ZEIWFGHTNIEVCY-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.482607
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9134153
• LogD (pH = 7.4): -2.5149908
• Log P: -1.8951358
• 摩尔折射率: 86.9352 cm^3
• 极化性: 34.708263 Å^3
• 极化表面积: 77.92 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: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -4.76
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4