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

• ChemBase编号: 373301
• 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]2[C@@H](N(Cc3cc(C(=O)O)ccc3)CCN2CC(=O)O)C1
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H20N2O6S/c19-15(20)8-18-5-4-17(13-9-25(23,24)10-14(13)18)7-11-2-1-3-12(6-11)16(21)22/h1-3,6,13-14H,4-5,7-10H2,(H,19,20)(H,21,22)/t13-,14+/m0/s1
• InChIKey: IEAWSFBLCQNTCW-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3363616
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.470402
• LogD (pH = 7.4): -6.6671805
• Log P: -2.9735134
• 摩尔折射率: 88.9338 cm^3
• 极化性: 35.63118 Å^3
• 极化表面积: 115.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.22
• LOG S: -4.14
• 极化表面积: 115.22 Å^2
• 可自由旋转的化学键: 5