8-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 610209
• Molecular Formular: C19H21ClN4O3
• Molecular Mass: 388.84804
• Monoisotopic Mass: 388.13021823
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1nc(oc1C)c1c(Cl)cccc1
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C19H21ClN4O3/c1-12-15(21-18(27-12)13-5-3-4-6-14(13)20)9-23-7-8-24-16(10-23)19(26)22(2)11-17(24)25/h3-6,16H,7-11H2,1-2H3
• InChIKey: HKDOBDOLASYELH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.659548
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.22578403
• LogD (pH = 7.4): 0.8537013
• Log P: 0.8720742
• Molar Refractivity: 111.0517 cm^3
• Polarizability: 39.3356 Å^3
• Polar Surface Area: 69.89 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: 0.77
• LOG S: -2.69
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 3