8-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 829511
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: C12C(=O)NCCN1CCN(C2)Cc1c(c(c(cc1C)C)C(=O)C)C
• Canonical SMILES: O=C1NCCN2C1CN(CC2)Cc1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H27N3O2/c1-12-9-13(2)18(15(4)23)14(3)16(12)10-21-7-8-22-6-5-20-19(24)17(22)11-21/h9,17H,5-8,10-11H2,1-4H3,(H,20,24)
• InChIKey: LJIUXUAKYXYYMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-(3-acetyl-2,4,6-trimethylbenzyl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18960024
• LogD (pH = 7.4): 1.4448065
• Log P: 1.794822
• Molar Refractivity: 96.757 cm^3
• Polarizability: 36.889572 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -3.86
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3