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

• ChemBase ID: 482739
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccccc1)CN(C(=O)c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c25-19-18-14-23(20(26)16-9-5-2-6-10-16)11-12-24(18)21(27)17(22-19)13-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2,(H,22,25)/t17-,18+/m0/s1
• InChIKey: OFIGIXCFHHSQEC-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 1.88
• LOG S: -1.9

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.044011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3783437
• LogD (pH = 7.4): 1.3782575
• Log P: 1.3783449
• Molar Refractivity: 100.3537 cm^3
• Polarizability: 38.454384 Å^3
• Polar Surface Area: 69.72 Å^2