8-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase ID: 599044
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: C12C(=O)N(CCN1CCN(C(=O)Nc1cc(c3ocnc3)ccc1)C2)C
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2)C)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C18H21N5O3/c1-21-5-6-22-7-8-23(11-15(22)17(21)24)18(25)20-14-4-2-3-13(9-14)16-10-19-12-26-16/h2-4,9-10,12,15H,5-8,11H2,1H3,(H,20,25)
• InChIKey: DXPPGXCKLCXMCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC Traditional name: 8-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-9-oxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• Synonyms: 8-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.147289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27400035
• LogD (pH = 7.4): -0.16181168
• Log P: -0.1601756
• Molar Refractivity: 96.6408 cm^3
• Polarizability: 37.456066 Å^3
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.22
• LOG S: -3.29
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 2