phenyl (7S,9aR)-7-benzyl-8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase ID: 865505
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: [C@H]12N(C(=O)[C@@H](N(C1=O)C)Cc1ccccc1)CCN(C(=O)Oc1ccccc1)C2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N([C@H](C2=O)Cc1ccccc1)C)Oc1ccccc1
• InChI: InChI=1S/C22H23N3O4/c1-23-18(14-16-8-4-2-5-9-16)21(27)25-13-12-24(15-19(25)20(23)26)22(28)29-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3/t18-,19+/m0/s1
• InChIKey: GWFRMQIRAKBSBN-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl (7S,9aR)-7-benzyl-8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC Traditional name: phenyl (7S,9aR)-7-benzyl-8-methyl-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• Synonyms: phenyl (7S,9aR)-7-benzyl-8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.28226
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.025096
• LogD (pH = 7.4): 2.025096
• Log P: 2.025096
• Molar Refractivity: 105.9811 cm^3
• Polarizability: 41.194633 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.19
• LOG S: -1.7
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4