2-methyl-8-(2-methyl-1-benzofuran-7-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 683585
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C12C(=O)N(CCN1CCN(C(=O)c1c3oc(cc3ccc1)C)C2)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C18H21N3O3/c1-12-10-13-4-3-5-14(16(13)24-12)17(22)21-9-8-20-7-6-19(2)18(23)15(20)11-21/h3-5,10,15H,6-9,11H2,1-2H3
• InChIKey: MNZDNHMORJYGPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-(2-methyl-1-benzofuran-7-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 2-methyl-8-(2-methyl-1-benzofuran-7-carbonyl)-hexahydropyrazino[1,2-a]piperazin-1-one
• Synonyms: 2-methyl-8-[(2-methyl-1-benzofuran-7-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.712776
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.533137
• LogD (pH = 7.4): 0.63440996
• Log P: 0.6358667
• Molar Refractivity: 90.4472 cm^3
• Polarizability: 35.31685 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -3.71
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 1