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

• ChemBase编号: 405626
• 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]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H22N2O6S/c20-16(21)5-6-18-7-8-19(15-11-26(24,25)10-14(15)18)9-12-1-3-13(4-2-12)17(22)23/h1-4,14-15H,5-11H2,(H,20,21)(H,22,23)/t14-,15+/m1/s1
• InChIKey: IVJOYJDPIPOYAL-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9911835
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.2082834
• LogD (pH = 7.4): -6.4151497
• Log P: -2.939298
• 摩尔折射率: 93.6332 cm^3
• 极化性: 37.457447 Å^3
• 极化表面积: 115.22 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: 8
• 质子供体: 2
• Log P: -0.17
• LOG S: -3.91
• 极化表面积: 115.22 Å^2
• 可自由旋转的化学键: 6