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

• ChemBase ID: 372668
• Molecular Formular: C21H24FN3O3
• Molecular Mass: 385.4319632
• Monoisotopic Mass: 385.18016986
• SMILES: N1C(Cc2c(ccc(c2)OC)F)(CCC(=O)NCc2cnccc2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)NCc2cccnc2)CCC(=O)N1)F
• InChI: InChI=1S/C21H24FN3O3/c1-28-17-4-5-18(22)16(11-17)12-21(9-7-20(27)25-21)8-6-19(26)24-14-15-3-2-10-23-13-15/h2-5,10-11,13H,6-9,12,14H2,1H3,(H,24,26)(H,25,27)
• InChIKey: PYNJHOIMSXEOKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.27104
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2567436
• LogD (pH = 7.4): 1.3282686
• Log P: 1.3292829
• Molar Refractivity: 102.5785 cm^3
• Polarizability: 39.490417 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.31
• LOG S: -2.19
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7