4-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}piperazin-2-one

• ChemBase ID: 828504
• Molecular Formular: C14H25N3O2
• Molecular Mass: 267.3672
• Monoisotopic Mass: 267.19467706
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN1CC(=O)NCC1)O
• Canonical SMILES: O=C1NCCN(C1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C14H25N3O2/c18-13-10-16(9-6-15-13)11-14(19)5-3-8-17-7-2-1-4-12(14)17/h12,19H,1-11H2,(H,15,18)/t12-,14-/m1/s1
• InChIKey: NGGFTZYYFWVADO-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 4-{[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}piperazin-2-one
• Synonyms: 4-{[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.747739
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.112854
• LogD (pH = 7.4): -2.619566
• Log P: -0.45862976
• Molar Refractivity: 74.047 cm^3
• Polarizability: 29.216831 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -2.0
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 2