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

• ChemBase ID: 579400
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccccc1)CN(C(=O)OCc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C22H23N3O4/c26-20-19-14-24(22(28)29-15-17-9-5-2-6-10-17)11-12-25(19)21(27)18(23-20)13-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2,(H,23,26)/t18-,19+/m0/s1
• InChIKey: QMIYARVPGVADNM-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.013503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8679335
• LogD (pH = 7.4): 1.867841
• Log P: 1.8679347
• Molar Refractivity: 105.9194 cm^3
• Polarizability: 41.211617 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: 3.61
• LOG S: -3.14
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5