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

• ChemBase ID: 543399
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C)CN(Cc1cn(nc1)c1ccccc1)CC2
• Canonical SMILES: O=C1N[C@@H](C)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-13-18(25)22-8-7-21(12-16(22)17(24)20-13)10-14-9-19-23(11-14)15-5-3-2-4-6-15/h2-6,9,11,13,16H,7-8,10,12H2,1H3,(H,20,24)/t13-,16+/m0/s1
• InChIKey: DMDSQARLNDRUHK-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-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-methyl-8-[(1-phenylpyrazol-4-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-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: 10.975414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42531505
• LogD (pH = 7.4): 0.41677216
• Log P: 0.4512413
• Molar Refractivity: 93.7673 cm^3
• Polarizability: 36.464172 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.63
• LOG S: -0.68
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3