3-[(4aR,7aS)-4-[(3,5-difluorophenyl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase编号: 838028
• 分子式: C16H20F2N2O4S
• 平均质量: 374.4028064
• 单一同位素质量: 374.11118457
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1cc(cc(c1)F)F
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C16H20F2N2O4S/c17-12-5-11(6-13(18)7-12)8-20-4-3-19(2-1-16(21)22)14-9-25(23,24)10-15(14)20/h5-7,14-15H,1-4,8-10H2,(H,21,22)/t14-,15+/m1/s1
• InChIKey: IBQKYSQPZOOQPO-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aR,7aS)-4-[(3,5-difluorophenyl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• IUPAC传统名: 3-[(4aR,7aS)-4-[(3,5-difluorophenyl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• 别名: 3-[(4aR*,7aS*)-4-(3,5-difluorobenzyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 2.85322
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0486212
• LogD (pH = 7.4): -2.7313945
• Log P: -2.0204406
• 摩尔折射率: 86.8098 cm^3
• 极化性: 34.553368 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.3
• LOG S: -4.26
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5