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

• ChemBase编号: 792219
• 分子式: C13H20N4O5S
• 平均质量: 344.3867
• 单一同位素质量: 344.11544076
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1nc(no1)C
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1onc(n1)C
• InChI: InChI=1S/C13H20N4O5S/c1-9-14-12(22-15-9)6-17-5-4-16(3-2-13(18)19)10-7-23(20,21)8-11(10)17/h10-11H,2-8H2,1H3,(H,18,19)/t10-,11+/m1/s1
• InChIKey: UWOFNHIWBKLPKV-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -0.655528
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.4887526
• LogD (pH = 7.4): -4.490239
• Log P: -3.4248962
• 摩尔折射率: 80.9445 cm^3
• 极化性: 32.10806 Å^3
• 极化表面积: 116.84 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: 9
• 质子供体: 1
• Log P: -1.2
• LOG S: -2.76
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 5