3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-(thiophen-3-ylmethyl)propanamide

• ChemBase ID: 353537
• Molecular Formular: C20H23FN2O2S
• Molecular Mass: 374.4722232
• Monoisotopic Mass: 374.14642721
• SMILES: N1C(Cc2ccc(F)cc2)(CCC(=O)N(Cc2cscc2)C)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1cscc1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O2S/c1-23(13-16-8-11-26-14-16)19(25)7-10-20(9-6-18(24)22-20)12-15-2-4-17(21)5-3-15/h2-5,8,11,14H,6-7,9-10,12-13H2,1H3,(H,22,24)
• InChIKey: GNLIXEZQAXOKMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-(thiophen-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-(thiophen-3-ylmethyl)propanamide
• Synonyms: 3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-(3-thienylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.614473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7087443
• LogD (pH = 7.4): 2.7087443
• Log P: 2.7087445
• Molar Refractivity: 100.2747 cm^3
• Polarizability: 38.360683 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.53
• LOG S: -3.27
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7