2-methyl-8-(5-phenyl-1H-pyrrole-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 587819
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: C12C(=O)N(CCN1CCN(C(=O)c1[nH]c(cc1)c1ccccc1)C2)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1ccc([nH]1)c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-21-9-10-22-11-12-23(13-17(22)19(21)25)18(24)16-8-7-15(20-16)14-5-3-2-4-6-14/h2-8,17,20H,9-13H2,1H3
• InChIKey: SFSXFLSQEKTCDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-(5-phenyl-1H-pyrrole-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 2-methyl-8-(5-phenyl-1H-pyrrole-2-carbonyl)-hexahydropyrazino[1,2-a]piperazin-1-one
• Synonyms: 2-methyl-8-[(5-phenyl-1H-pyrrol-2-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.48579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.755941
• LogD (pH = 7.4): 0.8430587
• Log P: 0.8442937
• Molar Refractivity: 96.1064 cm^3
• Polarizability: 37.82097 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -3.84
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 2