(1R,9aR)-1-(3-methylphenoxymethyl)-octahydro-1H-quinolizine

• ChemBase ID: 769215
• Molecular Formular: C17H25NO
• Molecular Mass: 259.3865
• Monoisotopic Mass: 259.19361443
• SMILES: N12[C@@H]([C@H](COc3cc(ccc3)C)CCC1)CCCC2
• Canonical SMILES: Cc1cccc(c1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H25NO/c1-14-6-4-8-16(12-14)19-13-15-7-5-11-18-10-3-2-9-17(15)18/h4,6,8,12,15,17H,2-3,5,7,9-11,13H2,1H3/t15-,17+/m0/s1
• InChIKey: HDCFZSVTUBTMGU-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-(3-methylphenoxymethyl)-octahydro-1H-quinolizine
• IUPAC Traditional name: (1R,9aR)-1-(3-methylphenoxymethyl)-octahydro-1H-quinolizine
• Synonyms: (1R,9aR)-1-[(3-methylphenoxy)methyl]octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.37429482
• LogD (pH = 7.4): 1.6317619
• Log P: 3.7680926
• Molar Refractivity: 79.5449 cm^3
• Polarizability: 31.283396 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.5
• LOG S: -3.93
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3