(7R,9aR)-7-[(benzylsulfanyl)methyl]-6,9-dioxo-N-phenyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase ID: 582623
• Molecular Formular: C22H24N4O3S
• Molecular Mass: 424.51596
• Monoisotopic Mass: 424.15691165
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(C(=O)Nc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CSCc1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C22H24N4O3S/c27-20-19-13-25(22(29)23-17-9-5-2-6-10-17)11-12-26(19)21(28)18(24-20)15-30-14-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2,(H,23,29)(H,24,27)/t18-,19+/m0/s1
• InChIKey: FNWVQLTWQWIRPC-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7R,9aR)-7-[(benzylsulfanyl)methyl]-6,9-dioxo-N-phenyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC Traditional name: (7R,9aR)-7-[(benzylsulfanyl)methyl]-6,9-dioxo-N-phenyl-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• Synonyms: (7R,9aR)-7-[(benzylthio)methyl]-6,9-dioxo-N-phenyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.00591
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8317982
• LogD (pH = 7.4): 1.831704
• Log P: 1.8317994
• Molar Refractivity: 117.2351 cm^3
• Polarizability: 44.70525 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.86
• LOG S: -3.66
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5