8-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 709296
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1cc(c(cc1C)OC)C(C)C)CC2
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)CN1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C19H27N3O3/c1-12(2)15-8-14(13(3)7-17(15)25-4)10-21-5-6-22-16(11-21)19(24)20-9-18(22)23/h7-8,12,16H,5-6,9-11H2,1-4H3,(H,20,24)
• InChIKey: PVKINIKFLHHOQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-(5-isopropyl-4-methoxy-2-methylbenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.193509
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10127449
• LogD (pH = 7.4): 1.2549413
• Log P: 1.3974179
• Molar Refractivity: 96.6069 cm^3
• Polarizability: 37.280003 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -3.81
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4