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

• ChemBase编号: 831038
• 分子式: C17H22N2O6S
• 平均质量: 382.43138
• 单一同位素质量: 382.11985743
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(OC)ccc3)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C17H22N2O6S/c1-25-13-4-2-3-12(9-13)17(22)19-8-7-18(6-5-16(20)21)14-10-26(23,24)11-15(14)19/h2-4,9,14-15H,5-8,10-11H2,1H3,(H,20,21)/t14-,15+/m1/s1
• InChIKey: QUBKLYHYFHMCJC-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.37
• 极化表面积: 104.22 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.8567681
• LogD (pH = 7.4): -3.9491668
• Log P: -2.5339472
• 摩尔折射率: 93.1693 cm^3
• 极化性: 37.137596 Å^3
• 极化表面积: 104.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 2.742324
• 质子受体: 7