3-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}(benzyl)amino)propanamide

• ChemBase ID: 389174
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN(CCC(=O)N)Cc1ccccc1)O
• Canonical SMILES: NC(=O)CCN(C[C@]1(O)CCCN2[C@@H]1CCCC2)Cc1ccccc1
• InChI: InChI=1S/C20H31N3O2/c21-19(24)10-14-22(15-17-7-2-1-3-8-17)16-20(25)11-6-13-23-12-5-4-9-18(20)23/h1-3,7-8,18,25H,4-6,9-16H2,(H2,21,24)/t18-,20-/m1/s1
• InChIKey: RJCMOOKPPZGQNW-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}(benzyl)amino)propanamide
• IUPAC Traditional name: 3-({[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}(benzyl)amino)propanamide
• Synonyms: 3-(benzyl{[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}amino)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.829363
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.966955
• LogD (pH = 7.4): -1.2913877
• Log P: 1.4507049
• Molar Refractivity: 100.4313 cm^3
• Polarizability: 39.533318 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.4
• LOG S: -3.77
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 7