N-({1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2,2-difluoroacetamide

• ChemBase ID: 820003
• Molecular Formular: C15H18F4N2O2
• Molecular Mass: 334.3092328
• Monoisotopic Mass: 334.13044071
• SMILES: c1(c(cc(cc1F)CN1CC(CNC(=O)C(F)F)CC1)F)OC
• Canonical SMILES: COc1c(F)cc(cc1F)CN1CCC(C1)CNC(=O)C(F)F
• InChI: InChI=1S/C15H18F4N2O2/c1-23-13-11(16)4-10(5-12(13)17)8-21-3-2-9(7-21)6-20-15(22)14(18)19/h4-5,9,14H,2-3,6-8H2,1H3,(H,20,22)
• InChIKey: UPUWYANOUSBGNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2,2-difluoroacetamide
• IUPAC Traditional name: N-({1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2,2-difluoroacetamide
• Synonyms: N-{[1-(3,5-difluoro-4-methoxybenzyl)pyrrolidin-3-yl]methyl}-2,2-difluoroacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.40373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35743707
• LogD (pH = 7.4): 1.1390126
• Log P: 1.219263
• Molar Refractivity: 76.5793 cm^3
• Polarizability: 28.657719 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.06
• LOG S: -2.54
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5