6-({9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}sulfonyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 822663
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(N1CC2N(CC1)CCNC2=O)c1cc2c(NC(=O)CC2)cc1
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)S(=O)(=O)N1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C16H20N4O4S/c21-15-4-1-11-9-12(2-3-13(11)18-15)25(23,24)20-8-7-19-6-5-17-16(22)14(19)10-20/h2-3,9,14H,1,4-8,10H2,(H,17,22)(H,18,21)
• InChIKey: HGGWODNIJUSKHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}sulfonyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-{9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazin-2-ylsulfonyl}-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 8-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)sulfonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.877569
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6571318
• LogD (pH = 7.4): -0.64785165
• Log P: -0.6477306
• Molar Refractivity: 92.7671 cm^3
• Polarizability: 35.852257 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.81
• LOG S: -2.55
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 1