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

• ChemBase ID: 794389
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)C)C)CN(Cc1cn(nc1)c1ccc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N([C@H](C2=O)C)C
• InChI: InChI=1S/C20H25N5O2/c1-14-4-6-17(7-5-14)25-12-16(10-21-25)11-23-8-9-24-18(13-23)20(27)22(3)15(2)19(24)26/h4-7,10,12,15,18H,8-9,11,13H2,1-3H3/t15-,18+/m0/s1
• InChIKey: PPZQBSIKWFGGOZ-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.64187
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.25356507
• LogD (pH = 7.4): 1.148539
• Log P: 1.1883388
• Molar Refractivity: 103.7052 cm^3
• Polarizability: 40.065903 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.72
• LOG S: -0.74
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3