N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2,3-difluoro-4-methoxybenzamide

• ChemBase ID: 421350
• Molecular Formular: C18H24F2N2O2
• Molecular Mass: 338.3921664
• Monoisotopic Mass: 338.18058446
• SMILES: c1(c(c(c(cc1)OC)F)F)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H24F2N2O2/c1-24-15-8-7-13(16(19)17(15)20)18(23)21-11-12-5-4-10-22-9-3-2-6-14(12)22/h7-8,12,14H,2-6,9-11H2,1H3,(H,21,23)/t12-,14+/m0/s1
• InChIKey: PCILFQRKRLTCMV-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2,3-difluoro-4-methoxybenzamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2,3-difluoro-4-methoxybenzamide
• Synonyms: 2,3-difluoro-4-methoxy-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.861683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7387651
• LogD (pH = 7.4): 0.6314124
• Log P: 2.6143916
• Molar Refractivity: 88.9116 cm^3
• Polarizability: 33.552303 Å^3
• Polar Surface Area: 41.57 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: 2.88
• LOG S: -4.13
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4