2-[(4aR,7aS)-4-[(2-chlorophenyl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase ID: 584116
• Molecular Formular: C15H19ClN2O4S
• Molecular Mass: 358.84036
• Monoisotopic Mass: 358.07540578
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(Cl)cccc3)CCN2CC(=O)O)C1
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccccc1Cl
• InChI: InChI=1S/C15H19ClN2O4S/c16-12-4-2-1-3-11(12)7-17-5-6-18(8-15(19)20)14-10-23(21,22)9-13(14)17/h1-4,13-14H,5-10H2,(H,19,20)/t13-,14+/m0/s1
• InChIKey: LAUAUPBHALGDGV-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: -0.98274356
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8893834
• LogD (pH = 7.4): -2.5648751
• Log P: -1.8618262
• Molar Refractivity: 86.4824 cm^3
• Polarizability: 35.13607 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.14
• LOG S: -4.86
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4