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

• ChemBase ID: 713346
• Molecular Formular: C16H21ClN2O4S
• Molecular Mass: 372.86694
• Monoisotopic Mass: 372.09105584
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H21ClN2O4S/c17-13-3-1-12(2-4-13)9-19-8-7-18(6-5-16(20)21)14-10-24(22,23)11-15(14)19/h1-4,14-15H,5-11H2,(H,20,21)/t14-,15+/m1/s1
• InChIKey: DWVZKCNBXXYRPJ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0092442
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7206788
• LogD (pH = 7.4): -2.360621
• Log P: -1.7002752
• Molar Refractivity: 91.1818 cm^3
• Polarizability: 36.9609 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.75
• LOG S: -4.63
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5