N-[(3R,4S)-4-cyclopropyl-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase ID: 672199
• Molecular Formular: C17H21F3N2O2
• Molecular Mass: 342.3560496
• Monoisotopic Mass: 342.15551258
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CO)C1)C1CC1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O2/c18-17(19,20)13-5-1-11(2-6-13)7-22-8-14(12-3-4-12)15(9-22)21-16(24)10-23/h1-2,5-6,12,14-15,23H,3-4,7-10H2,(H,21,24)/t14-,15+/m1/s1
• InChIKey: ANMRNTUYHQFKIK-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]-2-hydroxyacetamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[4-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-2-hydroxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2081585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1430666
• LogD (pH = 7.4): 0.6155824
• Log P: 1.6924931
• Molar Refractivity: 84.0006 cm^3
• Polarizability: 31.73509 Å^3
• Polar Surface Area: 52.57 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: 1.74
• LOG S: -3.18
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6