8-(3-aminobenzoyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 646183
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: C12C(=O)N(CCN1CCN(C(=O)c1cc(N)ccc1)C2)C
• Canonical SMILES: Nc1cccc(c1)C(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C15H20N4O2/c1-17-5-6-18-7-8-19(10-13(18)15(17)21)14(20)11-3-2-4-12(16)9-11/h2-4,9,13H,5-8,10,16H2,1H3
• InChIKey: OSUHFCKCUHWOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-aminobenzoyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(3-aminobenzoyl)-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-(3-aminobenzoyl)-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.71283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.65454483
• LogD (pH = 7.4): -0.5531974
• Log P: -0.551744
• Molar Refractivity: 81.1568 cm^3
• Polarizability: 30.327225 Å^3
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.71
• LOG S: -1.91
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 1