5-{[(4aS,7aR)-4-(2-carboxyethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}furan-2-carboxylic acid

• ChemBase编号: 817765
• 分子式: C15H20N2O7S
• 平均质量: 372.3935
• 单一同位素质量: 372.09912199
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1oc(C(=O)O)cc1
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(o1)C(=O)O
• InChI: InChI=1S/C15H20N2O7S/c18-14(19)3-4-16-5-6-17(12-9-25(22,23)8-11(12)16)7-10-1-2-13(24-10)15(20)21/h1-2,11-12H,3-9H2,(H,18,19)(H,20,21)/t11-,12+/m1/s1
• InChIKey: WWFWPFJUOYVABX-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4aS,7aR)-4-(2-carboxyethyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}furan-2-carboxylic acid
• IUPAC传统名: 5-{[(4aS,7aR)-4-(2-carboxyethyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}furan-2-carboxylic acid
• 别名: 5-{[(4aS*,7aR*)-4-(2-carboxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-2-furoic acid

理论计算性质

JChem

• Acid pKa: 2.7950494
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -5.51508
• LogD (pH = 7.4): -7.6748576
• Log P: -3.8529215
• 摩尔折射率: 85.9016 cm^3
• 极化性: 34.459953 Å^3
• 极化表面积: 128.36 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: 9
• 质子供体: 2
• Log P: -1.43
• LOG S: -2.76
• 极化表面积: 128.36 Å^2
• 可自由旋转的化学键: 6