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

• ChemBase编号: 364101
• 分子式: C14H20N4O5S
• 平均质量: 356.3974
• 单一同位素质量: 356.11544076
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]nc(c3)C)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C14H20N4O5S/c1-9-6-10(16-15-9)14(21)18-5-4-17(3-2-13(19)20)11-7-24(22,23)8-12(11)18/h6,11-12H,2-5,7-8H2,1H3,(H,15,16)(H,19,20)/t11-,12+/m1/s1
• InChIKey: MMVDYBDVLCNHEE-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7939887
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.362257
• LogD (pH = 7.4): -5.447784
• Log P: -4.011679
• 摩尔折射率: 84.8625 cm^3
• 极化性: 33.279293 Å^3
• 极化表面积: 123.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -2.13
• LOG S: -1.29
• 极化表面积: 123.67 Å^2
• 可自由旋转的化学键: 4