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

• ChemBase ID: 548088
• Molecular Formular: C18H32N4O
• Molecular Mass: 320.47288
• Monoisotopic Mass: 320.25761166
• SMILES: n1c(noc1CC(C)C)CN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: CN(Cc1noc(n1)CC(C)C)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H32N4O/c1-14(2)11-18-19-17(20-23-18)13-21(3)12-15-7-6-10-22-9-5-4-8-16(15)22/h14-16H,4-13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: JLQINPLHFXTGRO-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC Traditional name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• Synonyms: 1-(5-isobutyl-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): -0.6886768
• LogD (pH = 7.4): 1.1882463
• Log P: 3.1449313
• Molar Refractivity: 94.9272 cm^3
• Polarizability: 36.41452 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.18
• LOG S: -3.25
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6