N-({1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2,2-difluoroacetamide

• ChemBase ID: 757270
• Molecular Formular: C16H22F2N2O3
• Molecular Mass: 328.3542864
• Monoisotopic Mass: 328.15984901
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC(CNC(=O)C(F)F)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCC(C1)CNC(=O)C(F)F
• InChI: InChI=1S/C16H22F2N2O3/c1-22-13-5-3-4-12(14(13)23-2)10-20-7-6-11(9-20)8-19-16(21)15(17)18/h3-5,11,15H,6-10H2,1-2H3,(H,19,21)
• InChIKey: JSNCGKMBUWPLOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2,2-difluoroacetamide
• IUPAC Traditional name: N-({1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2,2-difluoroacetamide
• Synonyms: N-{[1-(2,3-dimethoxybenzyl)pyrrolidin-3-yl]methyl}-2,2-difluoroacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.589496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5349612
• LogD (pH = 7.4): 0.23068905
• Log P: 0.91245484
• Molar Refractivity: 82.6097 cm^3
• Polarizability: 31.604898 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.31
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6