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

• ChemBase ID: 551739
• Molecular Formular: C21H20ClN3O3
• Molecular Mass: 397.8548
• Monoisotopic Mass: 397.1193192
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(Cl)cc1)CN(C(=O)c1ccccc1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)Cl)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccccc1
• InChI: InChI=1S/C21H20ClN3O3/c22-16-8-6-14(7-9-16)12-17-21(28)25-11-10-24(13-18(25)19(26)23-17)20(27)15-4-2-1-3-5-15/h1-9,17-18H,10-13H2,(H,23,26)/t17-,18+/m0/s1
• InChIKey: QZOPTBWGJUTMDR-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.353887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9823841
• LogD (pH = 7.4): 1.981962
• Log P: 1.9823896
• Molar Refractivity: 105.1585 cm^3
• Polarizability: 40.34702 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -2.63
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3