3-[(4-fluorophenyl)formamido]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]propanamide

• ChemBase ID: 477361
• Molecular Formular: C16H22FN3O3
• Molecular Mass: 323.3625832
• Monoisotopic Mass: 323.1645198
• SMILES: N1([C@@H](C[C@H](C1)NC(=O)CCNC(=O)c1ccc(cc1)F)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H22FN3O3/c1-20-9-13(8-14(20)10-21)19-15(22)6-7-18-16(23)11-2-4-12(17)5-3-11/h2-5,13-14,21H,6-10H2,1H3,(H,18,23)(H,19,22)/t13-,14+/m1/s1
• InChIKey: JZSCZAYQXHLUFO-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)formamido]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]propanamide
• IUPAC Traditional name: 3-[(4-fluorophenyl)formamido]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]propanamide
• Synonyms: 4-fluoro-N-(3-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}-3-oxopropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3424015
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8561344
• LogD (pH = 7.4): -1.0872611
• Log P: -0.34149495
• Molar Refractivity: 84.3006 cm^3
• Polarizability: 32.09537 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.65
• LOG S: -2.12
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6