2-methyl-8-[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 463985
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H21N3O4/c1-12-7-18(24)26-16-8-13(3-4-14(12)16)9-21-5-6-22-15(10-21)19(25)20(2)11-17(22)23/h3-4,7-8,15H,5-6,9-11H2,1-2H3
• InChIKey: PHFRIZSXERWRFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 2-methyl-8-[(4-methyl-2-oxochromen-7-yl)methyl]-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 2-methyl-8-[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.661762
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.053112
• LogD (pH = 7.4): 0.057940427
• Log P: 0.12984304
• Molar Refractivity: 95.581 cm^3
• Polarizability: 36.62685 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.57
• LOG S: -3.13
• Polar Surface Area: 74.07 Å^2
• Rotatable Bonds: 2