N-(3-chloro-4-methylphenyl)-3-oxo-3-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}propanamide

• ChemBase ID: 542560
• Molecular Formular: C17H21ClN4O3
• Molecular Mass: 364.82664
• Monoisotopic Mass: 364.13021823
• SMILES: C12CN(C(=O)CC(=O)Nc3cc(c(cc3)C)Cl)CCN1CCNC2=O
• Canonical SMILES: O=C(CC(=O)N1CCN2C(C1)C(=O)NCC2)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C17H21ClN4O3/c1-11-2-3-12(8-13(11)18)20-15(23)9-16(24)22-7-6-21-5-4-19-17(25)14(21)10-22/h2-3,8,14H,4-7,9-10H2,1H3,(H,19,25)(H,20,23)
• InChIKey: XYVAULLFIBKQEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methylphenyl)-3-oxo-3-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}propanamide
• IUPAC Traditional name: N-(3-chloro-4-methylphenyl)-3-oxo-3-{9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}propanamide
• Synonyms: N-(3-chloro-4-methylphenyl)-3-oxo-3-(9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.015867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5433223
• LogD (pH = 7.4): 0.64191264
• Log P: 0.6433279
• Molar Refractivity: 95.3566 cm^3
• Polarizability: 36.135986 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.15
• LOG S: -3.69
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3