N-(cyclohexylmethyl)-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 328034
• Molecular Formular: C22H31FN2O3
• Molecular Mass: 390.4915432
• Monoisotopic Mass: 390.23187108
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NCC2CCCCC2)CCC1=O
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCC2CCCCC2)CCC(=O)N1
• InChI: InChI=1S/C22H31FN2O3/c1-28-19-13-17(7-8-18(19)23)14-22(12-10-21(27)25-22)11-9-20(26)24-15-16-5-3-2-4-6-16/h7-8,13,16H,2-6,9-12,14-15H2,1H3,(H,24,26)(H,25,27)
• InChIKey: MGJISONRHYEIPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohexylmethyl)-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-(cyclohexylmethyl)-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-(cyclohexylmethyl)-3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.627908
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9367652
• LogD (pH = 7.4): 2.9367652
• Log P: 2.9367654
• Molar Refractivity: 105.8678 cm^3
• Polarizability: 41.10685 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.3
• LOG S: -3.32
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7