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

• ChemBase编号: 684858
• 分子式: C17H23FN2O4S
• 平均质量: 370.4389232
• 单一同位素质量: 370.13625645
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1cc(c(cc1)F)C
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C17H23FN2O4S/c1-12-8-13(2-3-14(12)18)9-20-7-6-19(5-4-17(21)22)15-10-25(23,24)11-16(15)20/h2-3,8,15-16H,4-7,9-11H2,1H3,(H,21,22)/t15-,16+/m1/s1
• InChIKey: PWEVNAHVWRHSBH-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0815423
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6742321
• LogD (pH = 7.4): -2.294054
• Log P: -1.656406
• 摩尔折射率: 91.6346 cm^3
• 极化性: 36.536606 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: 0.67
• LOG S: -4.54
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5