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

• ChemBase ID: 515850
• Molecular Formular: C20H34N2O
• Molecular Mass: 318.49676
• Monoisotopic Mass: 318.26711372
• SMILES: C12C(C3CC(C1)CC(C3)C2)NC[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)CNC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C20H34N2O/c23-20(5-3-7-22-6-2-1-4-18(20)22)13-21-19-16-9-14-8-15(11-16)12-17(19)10-14/h14-19,21,23H,1-13H2/t14?,15?,16?,17?,18-,19?,20-/m1/s1
• InChIKey: ZLAPQEMJELEROZ-WXGAXUPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-{[(adamantan-2-yl)amino]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC Traditional name: (1R,9aR)-1-[(adamantan-2-ylamino)methyl]-octahydroquinolizin-1-ol
• Synonyms: (1R,9aR)-1-[(2-adamantylamino)methyl]octahydro-2H-quinolizin-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.846665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.064292
• LogD (pH = 7.4): -1.1014878
• Log P: 2.610933
• Molar Refractivity: 93.368 cm^3
• Polarizability: 37.60311 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.38
• LOG S: -3.4
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3