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

• ChemBase编号: 686595
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C15H24N4O4S/c1-2-19-9-12(7-16-19)8-18-6-5-17(4-3-15(20)21)13-10-24(22,23)11-14(13)18/h7,9,13-14H,2-6,8,10-11H2,1H3,(H,20,21)/t13-,14+/m1/s1
• InChIKey: RZGHQAPIAYCSCZ-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.957147
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.5524645
• LogD (pH = 7.4): -4.2222223
• Log P: -3.5267954
• 摩尔折射率: 100.029 cm^3
• 极化性: 35.522835 Å^3
• 极化表面积: 95.74 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: 7
• 质子供体: 1
• Log P: -1.37
• LOG S: -2.7
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6