8-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 632655
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1cc(c(cc1)OCC=C(C)C)OC)CC2
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C20H27N3O4/c1-14(2)6-9-27-17-5-4-15(10-18(17)26-3)12-22-7-8-23-16(13-22)20(25)21-11-19(23)24/h4-6,10,16H,7-9,11-13H2,1-3H3,(H,21,25)
• InChIKey: DUGLZILPHQWVOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 0.56
• LOG S: -2.4

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.891355
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.124155946
• LogD (pH = 7.4): 0.79934096
• Log P: 0.84256214
• Molar Refractivity: 102.9563 cm^3
• Polarizability: 39.719765 Å^3
• Polar Surface Area: 71.11 Å^2