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

• ChemBase编号: 696086
• 分子式: C15H18F2N2O4S
• 平均质量: 360.3762264
• 单一同位素质量: 360.09553451
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(cc(cc3)F)F)CCN2CC(=O)O)C1
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C15H18F2N2O4S/c16-11-2-1-10(12(17)5-11)6-18-3-4-19(7-15(20)21)14-9-24(22,23)8-13(14)18/h1-2,5,13-14H,3-4,6-9H2,(H,20,21)/t13-,14+/m0/s1
• InChIKey: QANOPSPYIOOAOS-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -1.100867
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.227811
• LogD (pH = 7.4): -2.9371626
• Log P: -2.186247
• 摩尔折射率: 82.1104 cm^3
• 极化性: 32.736874 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: 0.68
• LOG S: -4.48
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4