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

• ChemBase ID: 621616
• Molecular Formular: C25H27N5O2
• Molecular Mass: 429.51418
• Monoisotopic Mass: 429.21647513
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)Cc1ccccc1)C)CN(Cc1cn(nc1)c1ccccc1)CC2
• Canonical SMILES: O=C1N(C)[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C25H27N5O2/c1-27-22(14-19-8-4-2-5-9-19)25(32)29-13-12-28(18-23(29)24(27)31)16-20-15-26-30(17-20)21-10-6-3-7-11-21/h2-11,15,17,22-23H,12-14,16,18H2,1H3/t22-,23+/m0/s1
• InChIKey: RJXUMRYVWQBMJT-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.610012
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3985522
• LogD (pH = 7.4): 2.2916503
• Log P: 2.3312438
• Molar Refractivity: 123.283 cm^3
• Polarizability: 47.89987 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.79
• LOG S: -1.47
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 5