1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 572968
• Molecular Formular: C20H21ClFN3O
• Molecular Mass: 373.8516432
• Monoisotopic Mass: 373.13571821
• SMILES: c1(c(c(ccc1F)C)Cl)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Fc1ccc(c(c1CN1CCC2(CC1)Nc1ccccc1NC2=O)Cl)C
• InChI: InChI=1S/C20H21ClFN3O/c1-13-6-7-15(22)14(18(13)21)12-25-10-8-20(9-11-25)19(26)23-16-4-2-3-5-17(16)24-20/h2-7,24H,8-12H2,1H3,(H,23,26)
• InChIKey: XUFCOMYPAHYDAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(2-chloro-6-fluoro-3-methylbenzyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973748
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9749559
• LogD (pH = 7.4): 3.4323862
• Log P: 3.6246576
• Molar Refractivity: 104.7216 cm^3
• Polarizability: 38.523758 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.4
• LOG S: -4.83
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2