8-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-5-(ethoxymethyl)quinoline

• ChemBase ID: 548258
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: N12[C@@H]([C@H](COc3c4c(c(cc3)COCC)cccn4)CCC1)CCCC2
• Canonical SMILES: CCOCc1ccc(c2c1cccn2)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H30N2O2/c1-2-25-15-17-10-11-21(22-19(17)8-5-12-23-22)26-16-18-7-6-14-24-13-4-3-9-20(18)24/h5,8,10-12,18,20H,2-4,6-7,9,13-16H2,1H3/t18-,20+/m0/s1
• InChIKey: FUSXTTQJQWXMAD-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-5-(ethoxymethyl)quinoline
• IUPAC Traditional name: 8-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-5-(ethoxymethyl)quinoline
• Synonyms: 5-(ethoxymethyl)-8-[(1R,9aR)-octahydro-2H-quinolizin-1-ylmethoxy]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.24337567
• LogD (pH = 7.4): 1.4754169
• Log P: 3.6449108
• Molar Refractivity: 104.7407 cm^3
• Polarizability: 42.36042 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.05
• LOG S: -4.24
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 6