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

• ChemBase ID: 324923
• Molecular Formular: C22H32FN3O4
• Molecular Mass: 421.5055832
• Monoisotopic Mass: 421.23768474
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NCCCN2CCOCC2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCCCN2CCOCC2)CCC(=O)N1
• InChI: InChI=1S/C22H32FN3O4/c1-29-18-4-3-17(19(23)15-18)16-22(8-6-21(28)25-22)7-5-20(27)24-9-2-10-26-11-13-30-14-12-26/h3-4,15H,2,5-14,16H2,1H3,(H,24,27)(H,25,28)
• InChIKey: GUQYOPARSUTHFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.453935
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.83057797
• LogD (pH = 7.4): 0.5359239
• Log P: 0.682586
• Molar Refractivity: 112.0818 cm^3
• Polarizability: 43.357086 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.59
• LOG S: -0.93
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9