(1R,9aR)-1-[4-(4H-1,2,4-triazol-4-yl)phenoxymethyl]-octahydro-1H-quinolizine

• ChemBase ID: 560323
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: n1(cnnc1)c1ccc(OC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: C1CCN2[C@H](C1)[C@@H](CCC2)COc1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C18H24N4O/c1-2-10-21-11-3-4-15(18(21)5-1)12-23-17-8-6-16(7-9-17)22-13-19-20-14-22/h6-9,13-15,18H,1-5,10-12H2/t15-,18+/m0/s1
• InChIKey: NALICXXRARWFFJ-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-[4-(4H-1,2,4-triazol-4-yl)phenoxymethyl]-octahydro-1H-quinolizine
• IUPAC Traditional name: (1R,9aR)-1-[4-(1,2,4-triazol-4-yl)phenoxymethyl]-octahydro-1H-quinolizine
• Synonyms: (1R,9aR)-1-{[4-(4H-1,2,4-triazol-4-yl)phenoxy]methyl}octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3383533
• LogD (pH = 7.4): -0.08682589
• Log P: 2.0573843
• Molar Refractivity: 102.6683 cm^3
• Polarizability: 35.69645 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.14
• LOG S: -3.15
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4