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

• ChemBase ID: 394773
• Molecular Formular: C18H23FN2O3
• Molecular Mass: 334.3852232
• Monoisotopic Mass: 334.16927083
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NC2CC2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NC2CC2)CCC(=O)N1
• InChI: InChI=1S/C18H23FN2O3/c1-24-14-5-2-12(15(19)10-14)11-18(9-7-17(23)21-18)8-6-16(22)20-13-3-4-13/h2,5,10,13H,3-4,6-9,11H2,1H3,(H,20,22)(H,21,23)
• InChIKey: FHDXOTXUCKWMOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.460368
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2880465
• LogD (pH = 7.4): 1.2880464
• Log P: 1.2880467
• Molar Refractivity: 87.334 cm^3
• Polarizability: 33.772934 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.21
• LOG S: -1.85
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6