(1R,9aR)-1-[({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 771708
• Molecular Formular: C18H34N2O2
• Molecular Mass: 310.47476
• Monoisotopic Mass: 310.26202834
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN(CC1(CO)CCCC1)C)O
• Canonical SMILES: OCC1(CCCC1)CN(C[C@]1(O)CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C18H34N2O2/c1-19(13-17(15-21)8-3-4-9-17)14-18(22)10-6-12-20-11-5-2-7-16(18)20/h16,21-22H,2-15H2,1H3/t16-,18-/m1/s1
• InChIKey: FJAIUVFBEMKQOR-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.807488
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.028349
• LogD (pH = 7.4): -1.4354676
• Log P: 1.5851227
• Molar Refractivity: 90.5293 cm^3
• Polarizability: 35.987865 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.74
• LOG S: -2.8
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 5