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

• ChemBase编号: 761375
• 分子式: C17H24N2O4S2
• 平均质量: 384.51346
• 单一同位素质量: 384.11774926
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C17H24N2O4S2/c1-24-14-4-2-3-13(9-14)10-19-8-7-18(6-5-17(20)21)15-11-25(22,23)12-16(15)19/h2-4,9,15-16H,5-8,10-12H2,1H3,(H,20,21)/t15-,16+/m1/s1
• InChIKey: WMKBDGYBOOVOEW-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0957797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.708944
• LogD (pH = 7.4): -2.3267791
• Log P: -1.6911643
• 摩尔折射率: 99.1359 cm^3
• 极化性: 39.932987 Å^3
• 极化表面积: 77.92 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: 6
• 质子供体: 1
• Log P: 0.64
• LOG S: -4.62
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6