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

• ChemBase ID: 671772
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: N12C(=O)[C@@H](NC(=O)[C@H]1CN(CC2)Cc1ccccc1)[C@H](OCc1ccccc1)C
• Canonical SMILES: O=C1N[C@@H]([C@H](OCc2ccccc2)C)C(=O)N2[C@@H]1CN(CC2)Cc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c1-17(29-16-19-10-6-3-7-11-19)21-23(28)26-13-12-25(15-20(26)22(27)24-21)14-18-8-4-2-5-9-18/h2-11,17,20-21H,12-16H2,1H3,(H,24,27)/t17-,20-,21+/m1/s1
• InChIKey: RQNGTEYENYCTGZ-UIFIKXQLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50977474
• LogD (pH = 7.4): 1.9304756
• Log P: 2.1026876
• Molar Refractivity: 110.7319 cm^3
• Polarizability: 43.350857 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.54
• LOG S: -1.16
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6