2-hydroxy-N-[(3R,4S)-4-phenyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 328358
• Molecular Formular: C15H19F3N2O2
• Molecular Mass: 316.3187696
• Monoisotopic Mass: 316.13986252
• SMILES: [C@H]1([C@H](CN(C1)CCC(F)(F)F)c1ccccc1)NC(=O)CO
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1c1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c16-15(17,18)6-7-20-8-12(11-4-2-1-3-5-11)13(9-20)19-14(22)10-21/h1-5,12-13,21H,6-10H2,(H,19,22)/t12-,13+/m1/s1
• InChIKey: BXGWQKDAZJNKGF-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-[(3R,4S)-4-phenyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-hydroxy-N-[(3R,4S)-4-phenyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetamide
• Synonyms: 2-hydroxy-N-[(3R*,4S*)-4-phenyl-1-(3,3,3-trifluoropropyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.504243
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9967236
• LogD (pH = 7.4): 0.66978824
• Log P: 1.0616707
• Molar Refractivity: 76.0638 cm^3
• Polarizability: 28.820707 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: 2.0
• LOG S: -3.21
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6