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

• ChemBase ID: 491664
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccccc1)CN(C(=O)Oc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)Cc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C21H21N3O4/c25-19-18-14-23(21(27)28-16-9-5-2-6-10-16)11-12-24(18)20(26)17(22-19)13-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2,(H,22,25)/t17-,18-/m1/s1
• InChIKey: RDMQEBFFHCNMCX-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.924387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8014185
• LogD (pH = 7.4): 1.8013049
• Log P: 1.80142
• Molar Refractivity: 101.0844 cm^3
• Polarizability: 39.35806 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -2.45
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4