N-{3-[2-(dimethylcarbamoyl)ethyl]phenyl}-8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase ID: 420485
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: C12C(=O)N(CCN1CCN(C(=O)Nc1cc(CCC(=O)N(C)C)ccc1)C2)C
• Canonical SMILES: O=C(N(C)C)CCc1cccc(c1)NC(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C20H29N5O3/c1-22(2)18(26)8-7-15-5-4-6-16(13-15)21-20(28)25-12-11-24-10-9-23(3)19(27)17(24)14-25/h4-6,13,17H,7-12,14H2,1-3H3,(H,21,28)
• InChIKey: ATVJVSHBMINOGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(dimethylcarbamoyl)ethyl]phenyl}-8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC Traditional name: N-{3-[2-(dimethylcarbamoyl)ethyl]phenyl}-8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• Synonyms: N-{3-[3-(dimethylamino)-3-oxopropyl]phenyl}-8-methyl-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.346671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.062680125
• LogD (pH = 7.4): 0.05175977
• Log P: 0.053433
• Molar Refractivity: 108.4419 cm^3
• Polarizability: 40.949997 Å^3
• Polar Surface Area: 76.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.18
• LOG S: -3.18
• Polar Surface Area: 76.2 Å^2
• Rotatable Bonds: 4