(2R)-2-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)propanamide

• ChemBase ID: 791452
• Molecular Formular: C13H25N3O2
• Molecular Mass: 255.3565
• Monoisotopic Mass: 255.19467706
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN[C@@H](C(=O)N)C)O
• Canonical SMILES: NC(=O)[C@H](NC[C@]1(O)CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C13H25N3O2/c1-10(12(14)17)15-9-13(18)6-4-8-16-7-3-2-5-11(13)16/h10-11,15,18H,2-9H2,1H3,(H2,14,17)/t10-,11-,13-/m1/s1
• InChIKey: MTMWMYJAQHOLGX-NQBHXWOUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.836996
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.148029
• LogD (pH = 7.4): -2.6691866
• Log P: -0.32506457
• Molar Refractivity: 70.3185 cm^3
• Polarizability: 28.102144 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.02
• LOG S: -2.39
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4