5-(4-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 729083
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c1c(N2CCN(C[C@]3([C@@H]4N(CCC3)CCCC4)O)CC2)cn[nH]c1=O
• Canonical SMILES: O=c1[nH]ncc(c1)N1CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H29N5O2/c24-17-12-15(13-19-20-17)22-10-8-21(9-11-22)14-18(25)5-3-7-23-6-2-1-4-16(18)23/h12-13,16,25H,1-11,14H2,(H,20,24)/t16-,18-/m1/s1
• InChIKey: WZTSQGLWRTZZKB-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(4-{[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}piperazin-1-yl)-2H-pyridazin-3-one
• Synonyms: 5-(4-{[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}piperazin-1-yl)pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.441558
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.7099533
• LogD (pH = 7.4): -2.3640282
• Log P: -0.41168863
• Molar Refractivity: 98.9296 cm^3
• Polarizability: 37.481888 Å^3
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.15
• LOG S: -3.17
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 3