4-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase ID: 345093
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN1CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1cc(=O)n2c3c1cccc3CCC2
• InChI: InChI=1S/C21H28N4O/c1-22-8-10-24-11-9-23(15-18(24)14-22)13-17-12-20(26)25-7-3-5-16-4-2-6-19(17)21(16)25/h2,4,6,12,18H,3,5,7-11,13-15H2,1H3
• InChIKey: NQZQPVOBWRCEAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC Traditional name: 4-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• Synonyms: 7-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7979558
• LogD (pH = 7.4): -0.23420422
• Log P: 1.4270418
• Molar Refractivity: 105.8596 cm^3
• Polarizability: 40.649937 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.31
• LOG S: -3.75
• Polar Surface Area: 31.72 Å^2
• Rotatable Bonds: 2