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

• ChemBase编号: 437617
• 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](N(Cc3nc(on3)CC(C)C)CCN2CC(=O)O)C1
• Canonical SMILES: CC(Cc1onc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)O)C
• InChI: InChI=1S/C15H24N4O5S/c1-10(2)5-14-16-13(17-24-14)6-18-3-4-19(7-15(20)21)12-9-25(22,23)8-11(12)18/h10-12H,3-9H2,1-2H3,(H,20,21)/t11-,12+/m0/s1
• InChIKey: GFUKMPDAAQDJDN-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2210343
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.4853814
• LogD (pH = 7.4): -3.3401642
• Log P: -2.4158
• 摩尔折射率: 90.0216 cm^3
• 极化性: 35.74841 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: 0.6
• LOG S: -4.5
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 6