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

• ChemBase ID: 408963
• Molecular Formular: C14H21F3N4O
• Molecular Mass: 318.3379496
• Monoisotopic Mass: 318.16674597
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CC(F)(F)F)C1)C(C)C)Cc1nc[nH]c1
• Canonical SMILES: O=C(CC(F)(F)F)N[C@H]1CN(C[C@@H]1C(C)C)Cc1c[nH]cn1
• InChI: InChI=1S/C14H21F3N4O/c1-9(2)11-6-21(5-10-4-18-8-19-10)7-12(11)20-13(22)3-14(15,16)17/h4,8-9,11-12H,3,5-7H2,1-2H3,(H,18,19)(H,20,22)/t11-,12+/m1/s1
• InChIKey: BRCJLLOXQCTEGL-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.81315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7282152
• LogD (pH = 7.4): 0.7506889
• Log P: 1.1235833
• Molar Refractivity: 76.1189 cm^3
• Polarizability: 28.741213 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.93
• LOG S: -2.32
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6