(1R,9aR)-1-[({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}amino)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 438052
• Molecular Formular: C18H31N3O2
• Molecular Mass: 321.45764
• Monoisotopic Mass: 321.24162725
• SMILES: n1oc(cc1CNC[C@]1([C@@H]2N(CCC1)CCCC2)O)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC[C@]1(O)CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C18H31N3O2/c1-14(2)10-16-11-15(20-23-16)12-19-13-18(22)7-5-9-21-8-4-3-6-17(18)21/h11,14,17,19,22H,3-10,12-13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: XMGMTCUVPOKNGC-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-[({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}amino)methyl]-octahydro-1H-quinolizin-1-ol
• IUPAC Traditional name: (1R,9aR)-1-[({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}amino)methyl]-octahydroquinolizin-1-ol
• Synonyms: (1R,9aR)-1-({[(5-isobutylisoxazol-3-yl)methyl]amino}methyl)octahydro-2H-quinolizin-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.838801
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0395508
• LogD (pH = 7.4): -0.118045405
• Log P: 2.0592923
• Molar Refractivity: 92.2735 cm^3
• Polarizability: 36.067177 Å^3
• Polar Surface Area: 61.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.34
• LOG S: -2.53
• Polar Surface Area: 61.53 Å^2
• Rotatable Bonds: 6