2-methoxy-N-(4-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)acetamide

• ChemBase ID: 508369
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: C12C(=O)N(CCN1CCN(C2)C(=O)c1ccc(NC(=O)COC)cc1)C
• Canonical SMILES: COCC(=O)Nc1ccc(cc1)C(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C18H24N4O4/c1-20-7-8-21-9-10-22(11-15(21)18(20)25)17(24)13-3-5-14(6-4-13)19-16(23)12-26-2/h3-6,15H,7-12H2,1-2H3,(H,19,23)
• InChIKey: RJFNVSJZJGCXLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-(4-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)acetamide
• IUPAC Traditional name: 2-methoxy-N-(4-{8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazine-2-carbonyl}phenyl)acetamide
• Synonyms: 2-methoxy-N-{4-[(8-methyl-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.524514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7473852
• LogD (pH = 7.4): -0.6604611
• Log P: -0.65922916
• Molar Refractivity: 97.7728 cm^3
• Polarizability: 36.641655 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.42
• LOG S: -2.19
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4