8-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]quinoline-2-carboxamide

• ChemBase ID: 458293
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: n1c2c(OC[C@H]3[C@@H]4N(CCC3)CCCC4)cccc2ccc1C(=O)N
• Canonical SMILES: NC(=O)c1ccc2c(n1)c(OC[C@@H]1CCCN3[C@@H]1CCCC3)ccc2
• InChI: InChI=1S/C20H25N3O2/c21-20(24)16-10-9-14-5-3-8-18(19(14)22-16)25-13-15-6-4-12-23-11-2-1-7-17(15)23/h3,5,8-10,15,17H,1-2,4,6-7,11-13H2,(H2,21,24)/t15-,17+/m0/s1
• InChIKey: CLWGWKOKBCLNDO-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.730611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75242406
• LogD (pH = 7.4): 0.47927672
• Log P: 2.6488166
• Molar Refractivity: 97.1314 cm^3
• Polarizability: 38.95658 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -4.21
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 4