(1R,9aR)-1-[4-(2-methoxyethyl)phenoxymethyl]-octahydro-1H-quinolizine

• ChemBase ID: 454554
• Molecular Formular: C19H29NO2
• Molecular Mass: 303.43906
• Monoisotopic Mass: 303.21982917
• SMILES: N12[C@@H]([C@H](COc3ccc(cc3)CCOC)CCC1)CCCC2
• Canonical SMILES: COCCc1ccc(cc1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H29NO2/c1-21-14-11-16-7-9-18(10-8-16)22-15-17-5-4-13-20-12-3-2-6-19(17)20/h7-10,17,19H,2-6,11-15H2,1H3/t17-,19+/m0/s1
• InChIKey: YFDDBOFZMWGNCJ-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-[4-(2-methoxyethyl)phenoxymethyl]-octahydro-1H-quinolizine
• IUPAC Traditional name: (1R,9aR)-1-[4-(2-methoxyethyl)phenoxymethyl]-octahydro-1H-quinolizine
• Synonyms: (1R,9aR)-1-{[4-(2-methoxyethyl)phenoxy]methyl}octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.027993182
• LogD (pH = 7.4): 1.2942716
• Log P: 3.4191093
• Molar Refractivity: 90.8258 cm^3
• Polarizability: 35.637753 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.96
• LOG S: -3.79
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 6