(1R,9aR)-1-[2-(4-methoxy-6-methylpyrimidin-2-yl)phenoxymethyl]-octahydro-1H-quinolizine

• ChemBase ID: 372061
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(nc(cc(n1)C)OC)c1c(OC[C@H]2[C@@H]3N(CCC2)CCCC3)cccc1
• Canonical SMILES: COc1cc(C)nc(n1)c1ccccc1OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H29N3O2/c1-16-14-21(26-2)24-22(23-16)18-9-3-4-11-20(18)27-15-17-8-7-13-25-12-6-5-10-19(17)25/h3-4,9,11,14,17,19H,5-8,10,12-13,15H2,1-2H3/t17-,19+/m0/s1
• InChIKey: ALBWJVXEMNDZTH-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-[2-(4-methoxy-6-methylpyrimidin-2-yl)phenoxymethyl]-octahydro-1H-quinolizine
• IUPAC Traditional name: (1R,9aR)-1-[2-(4-methoxy-6-methylpyrimidin-2-yl)phenoxymethyl]-octahydro-1H-quinolizine
• Synonyms: (1R,9aR)-1-{[2-(4-methoxy-6-methyl-2-pyrimidinyl)phenoxy]methyl}octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6832688
• LogD (pH = 7.4): 2.0112605
• Log P: 4.1967854
• Molar Refractivity: 117.9473 cm^3
• Polarizability: 42.27307 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.32
• LOG S: -4.56
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 5