(1S,9aR)-1-{[2-(4-methoxyphenyl)-1H-imidazol-1-yl]methyl}-octahydro-1H-quinolizine

• ChemBase ID: 522620
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: n1(c(ncc1)c1ccc(cc1)OC)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1)c1nccn1C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H27N3O/c1-24-18-9-7-16(8-10-18)20-21-11-14-23(20)15-17-5-4-13-22-12-3-2-6-19(17)22/h7-11,14,17,19H,2-6,12-13,15H2,1H3/t17-,19+/m0/s1
• InChIKey: MGJSBJZIIATXKT-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aR)-1-{[2-(4-methoxyphenyl)-1H-imidazol-1-yl]methyl}-octahydro-1H-quinolizine
• IUPAC Traditional name: (1S,9aR)-1-{[2-(4-methoxyphenyl)imidazol-1-yl]methyl}-octahydro-1H-quinolizine
• Synonyms: (1S,9aR)-1-{[2-(4-methoxyphenyl)-1H-imidazol-1-yl]methyl}octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.57823765
• LogD (pH = 7.4): 0.75295365
• Log P: 3.3846476
• Molar Refractivity: 107.4568 cm^3
• Polarizability: 38.35028 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.68
• LOG S: -3.71
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4