3-[(4aR,7aS)-6,6-dioxo-4-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase编号: 770394
• 分子式: C15H24N4O5S
• 平均质量: 372.43986
• 单一同位素质量: 372.14674089
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1nc(on1)C(C)C
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C15H24N4O5S/c1-10(2)15-16-13(17-24-15)7-19-6-5-18(4-3-14(20)21)11-8-25(22,23)9-12(11)19/h10-12H,3-9H2,1-2H3,(H,20,21)/t11-,12+/m1/s1
• InChIKey: HQZXRICGLSSGFI-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6568563
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.7304347
• LogD (pH = 7.4): -3.4631386
• Log P: -2.6726286
• 摩尔折射率: 90.1459 cm^3
• 极化性: 35.748245 Å^3
• 极化表面积: 116.84 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: 9
• 质子供体: 1
• Log P: -0.32
• LOG S: -3.71
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 6