3-methyl-5-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 344099
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: c1(=O)n(c2c(o1)ccc(C(=O)N1CC3N(CC1)CCNC3=O)c2)C
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C16H18N4O4/c1-18-11-8-10(2-3-13(11)24-16(18)23)15(22)20-7-6-19-5-4-17-14(21)12(19)9-20/h2-3,8,12H,4-7,9H2,1H3,(H,17,21)
• InChIKey: ZKRCYZVAZRQSOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-methyl-5-{9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1,3-benzoxazol-2-one
• Synonyms: 8-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376184
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.77960366
• LogD (pH = 7.4): -0.7247938
• Log P: -0.7240472
• Molar Refractivity: 84.8818 cm^3
• Polarizability: 32.245975 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.37
• LOG S: -2.6
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 1