[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amine

• ChemBase ID: 831849
• Molecular Formular: C17H30N4O
• Molecular Mass: 306.4463
• Monoisotopic Mass: 306.2419616
• SMILES: n1c(noc1C(C)C)CN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: CN(Cc1noc(n1)C(C)C)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H30N4O/c1-13(2)17-18-16(19-22-17)12-20(3)11-14-7-6-10-21-9-5-4-8-15(14)21/h13-15H,4-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: WWLBHDKGCWCBRK-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC Traditional name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]methylamine
• Synonyms: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.87850803
• LogD (pH = 7.4): 0.99684846
• Log P: 2.9534228
• Molar Refractivity: 90.3521 cm^3
• Polarizability: 34.57281 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.65
• LOG S: -2.69
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5