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

• ChemBase编号: 791331
• 分子式: C16H20N2O6S
• 平均质量: 368.4048
• 单一同位素质量: 368.10420737
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(cc3)O)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)O
• InChI: InChI=1S/C16H20N2O6S/c19-12-3-1-11(2-4-12)16(22)18-8-7-17(6-5-15(20)21)13-9-25(23,24)10-14(13)18/h1-4,13-14,19H,5-10H2,(H,20,21)/t13-,14+/m1/s1
• InChIKey: OYBQEBAMZWAETB-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.761484
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9937356
• LogD (pH = 7.4): -4.126371
• Log P: -2.683257
• 摩尔折射率: 88.687 cm^3
• 极化性: 35.24483 Å^3
• 极化表面积: 115.22 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: -0.85
• LOG S: -1.89
• 极化表面积: 115.22 Å^2
• 可自由旋转的化学键: 4