(3S,9aR)-8-benzoyl-3-[(1R)-1-(benzyloxy)ethyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 474970
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](OCc1ccccc1)C)CN(C(=O)c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)[C@H](OCc1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C23H25N3O4/c1-16(30-15-17-8-4-2-5-9-17)20-23(29)26-13-12-25(14-19(26)21(27)24-20)22(28)18-10-6-3-7-11-18/h2-11,16,19-20H,12-15H2,1H3,(H,24,27)/t16-,19-,20+/m1/s1
• InChIKey: PAWNDFNTJQLUKU-AHRSYUTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-8-benzoyl-3-[(1R)-1-(benzyloxy)ethyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-8-benzoyl-3-[(1R)-1-(benzyloxy)ethyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-8-benzoyl-3-[(1R)-1-(benzyloxy)ethyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.761392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.459281
• LogD (pH = 7.4): 1.4591157
• Log P: 1.4592831
• Molar Refractivity: 111.061 cm^3
• Polarizability: 42.83551 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -2.33
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5