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

• ChemBase ID: 373301
• Molecular Formular: C16H20N2O6S
• Molecular Mass: 368.4048
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3363616
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -4.470402
• LogD (pH = 7.4): -6.6671805
• Log P: -2.9735134
• Molar Refractivity: 88.9338 cm^3
• Polarizability: 35.63118 Å^3
• Polar Surface Area: 115.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.22
• LOG S: -4.14
• Polar Surface Area: 115.22 Å^2
• Rotatable Bonds: 5