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

• ChemBase ID: 753520
• Molecular Formular: C23H26N4O3S
• Molecular Mass: 438.54254
• Monoisotopic Mass: 438.17256171
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(C(=O)NCc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CSCc1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C23H26N4O3S/c28-21-20-14-26(23(30)24-13-17-7-3-1-4-8-17)11-12-27(20)22(29)19(25-21)16-31-15-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H,24,30)(H,25,28)/t19-,20+/m0/s1
• InChIKey: PWSIELCRPWUZCC-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.042611
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5387028
• LogD (pH = 7.4): 1.5386164
• Log P: 1.538704
• Molar Refractivity: 120.2893 cm^3
• Polarizability: 46.553013 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.43
• LOG S: -3.88
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 6