4-fluoro-N-{3-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]-3-oxopropyl}benzamide

• ChemBase ID: 409895
• Molecular Formular: C18H24FN3O3
• Molecular Mass: 349.3998632
• Monoisotopic Mass: 349.18016986
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCC1)C(=O)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCC(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C18H24FN3O3/c19-14-5-3-13(4-6-14)18(25)20-8-7-17(24)22-11-15(16(23)12-22)21-9-1-2-10-21/h3-6,15-16,23H,1-2,7-12H2,(H,20,25)/t15-,16-/m0/s1
• InChIKey: ILZNUZGGSFFTNI-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-{3-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]-3-oxopropyl}benzamide
• IUPAC Traditional name: 4-fluoro-N-{3-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]-3-oxopropyl}benzamide
• Synonyms: 4-fluoro-N-{3-[(3'S*,4'S*)-4'-hydroxy-1,3'-bipyrrolidin-1'-yl]-3-oxopropyl}benzamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.067434
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6439376
• LogD (pH = 7.4): -0.8919907
• Log P: 0.22801885
• Molar Refractivity: 91.8729 cm^3
• Polarizability: 35.040657 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -3.13