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

• ChemBase ID: 665379
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccccc1)CN(CC2)CCCc1ccccc1
• Canonical SMILES: O=C1[C@H](Cc2ccccc2)NC(=O)[C@@H]2N1CCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c27-22-21-17-25(13-7-12-18-8-3-1-4-9-18)14-15-26(21)23(28)20(24-22)16-19-10-5-2-6-11-19/h1-6,8-11,20-21H,7,12-17H2,(H,24,27)/t20-,21+/m0/s1
• InChIKey: CQKYZZCXIAOFDG-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.357302
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6864312
• LogD (pH = 7.4): 2.3541353
• Log P: 2.7549791
• Molar Refractivity: 109.3806 cm^3
• Polarizability: 42.592724 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.63
• LOG S: -1.7
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6