2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]benzamide

• ChemBase ID: 716916
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: c1(C(=O)N)c(OC[C@H]2[C@@H]3N(CCC2)CCCC3)cccc1
• Canonical SMILES: NC(=O)c1ccccc1OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H24N2O2/c18-17(20)14-7-1-2-9-16(14)21-12-13-6-5-11-19-10-4-3-8-15(13)19/h1-2,7,9,13,15H,3-6,8,10-12H2,(H2,18,20)/t13-,15+/m0/s1
• InChIKey: CGYULYYFCDJIMN-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.682575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2540702
• LogD (pH = 7.4): 0.10130373
• Log P: 2.1053116
• Molar Refractivity: 83.5821 cm^3
• Polarizability: 32.321007 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -3.67
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4