N-[(1S,2R)-2-aminocyclobutyl]-3-[(4-fluorophenyl)formamido]propanamide

• ChemBase ID: 774672
• Molecular Formular: C14H18FN3O2
• Molecular Mass: 279.3100232
• Monoisotopic Mass: 279.13830505
• SMILES: C(=O)(c1ccc(cc1)F)NCCC(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C14H18FN3O2/c15-10-3-1-9(2-4-10)14(20)17-8-7-13(19)18-12-6-5-11(12)16/h1-4,11-12H,5-8,16H2,(H,17,20)(H,18,19)/t11-,12+/m1/s1
• InChIKey: QZQANQCLEJBSIE-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-3-[(4-fluorophenyl)formamido]propanamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-3-[(4-fluorophenyl)formamido]propanamide
• Synonyms: N-(3-{[(1S*,2R*)-2-aminocyclobutyl]amino}-3-oxopropyl)-4-fluorobenzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.37399
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.904708
• LogD (pH = 7.4): -1.7673644
• Log P: 0.05034141
• Molar Refractivity: 72.5836 cm^3
• Polarizability: 27.772121 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.04
• LOG S: -2.58
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5