2-[(2-chloro-4-fluorophenyl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 864041
• Molecular Formular: C18H24ClFN2O2
• Molecular Mass: 354.8467632
• Monoisotopic Mass: 354.15103392
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2c(cc(cc2)F)Cl)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H24ClFN2O2/c1-24-10-9-22-7-2-5-18(17(22)23)6-8-21(13-18)12-14-3-4-15(20)11-16(14)19/h3-4,11H,2,5-10,12-13H2,1H3
• InChIKey: MXLDREMOKQTGDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chloro-4-fluorophenyl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[(2-chloro-4-fluorophenyl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-(2-chloro-4-fluorobenzyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.14341064
• LogD (pH = 7.4): 1.6288064
• Log P: 2.5663228
• Molar Refractivity: 93.2783 cm^3
• Polarizability: 35.967743 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.19
• LOG S: -2.08
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4