3,3,3-trifluoro-N-[(3R,4S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]propanamide

• ChemBase ID: 769195
• Molecular Formular: C15H23F3N4O
• Molecular Mass: 332.3645296
• Monoisotopic Mass: 332.18239604
• SMILES: c1(n(cnc1)C)CN1C[C@@H]([C@@H](NC(=O)CC(F)(F)F)C1)C(C)C
• Canonical SMILES: O=C(CC(F)(F)F)N[C@H]1CN(C[C@@H]1C(C)C)Cc1cncn1C
• InChI: InChI=1S/C15H23F3N4O/c1-10(2)12-7-22(6-11-5-19-9-21(11)3)8-13(12)20-14(23)4-15(16,17)18/h5,9-10,12-13H,4,6-8H2,1-3H3,(H,20,23)/t12-,13+/m1/s1
• InChIKey: CBFXOZHGLFNAIZ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-N-[(3R,4S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]propanamide
• IUPAC Traditional name: 3,3,3-trifluoro-N-[(3R,4S)-4-isopropyl-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-yl]propanamide
• Synonyms: 3,3,3-trifluoro-N-{(3R*,4S*)-4-isopropyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-pyrrolidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.86826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0422763
• LogD (pH = 7.4): 0.5277763
• Log P: 1.1857886
• Molar Refractivity: 81.4153 cm^3
• Polarizability: 30.479725 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.89
• LOG S: -2.38
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6