N-(3,4-dimethoxyphenyl)-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase ID: 656937
• Molecular Formular: C16H22N4O4
• Molecular Mass: 334.37028
• Monoisotopic Mass: 334.1641052
• SMILES: C12CN(C(=O)Nc3cc(c(cc3)OC)OC)CCN1CCNC2=O
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)N1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C16H22N4O4/c1-23-13-4-3-11(9-14(13)24-2)18-16(22)20-8-7-19-6-5-17-15(21)12(19)10-20/h3-4,9,12H,5-8,10H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: VDXRIYDGIWDONI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• Synonyms: N-(3,4-dimethoxyphenyl)-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.261677
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.29362482
• LogD (pH = 7.4): -0.2094986
• Log P: -0.20831206
• Molar Refractivity: 88.9474 cm^3
• Polarizability: 33.769573 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.51
• LOG S: -2.08
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 3