N-[(3S,4R)-4-(propan-2-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 640962
• Molecular Formular: C15H20F3N3O
• Molecular Mass: 315.3340096
• Monoisotopic Mass: 315.15584694
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)C(C)C)c1ncc(C(F)(F)F)cc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C15H20F3N3O/c1-9(2)12-7-21(8-13(12)20-10(3)22)14-5-4-11(6-19-14)15(16,17)18/h4-6,9,12-13H,7-8H2,1-3H3,(H,20,22)/t12-,13+/m0/s1
• InChIKey: JKUYPFWALLNABL-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(propan-2-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-isopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.895043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.330083
• LogD (pH = 7.4): 2.5139174
• Log P: 2.5168993
• Molar Refractivity: 78.1431 cm^3
• Polarizability: 28.74936 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.53
• LOG S: -4.51
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4