1-{2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 773281
• Molecular Formular: C16H19F3N2O3
• Molecular Mass: 344.3288696
• Monoisotopic Mass: 344.13477714
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)N1C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O3/c1-10-6-21(9-15(10,24)11-2-3-11)14(23)8-20-7-12(16(17,18)19)4-5-13(20)22/h4-5,7,10-11,24H,2-3,6,8-9H2,1H3/t10-,15+/m1/s1
• InChIKey: FZIQHBCKAAFZQC-BMIGLBTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)pyridin-2-one
• Synonyms: 1-{2-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-2-oxoethyl}-5-(trifluoromethyl)-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.932336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40848854
• LogD (pH = 7.4): 0.40848842
• Log P: 0.40848857
• Molar Refractivity: 80.9636 cm^3
• Polarizability: 30.00903 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.12
• LOG S: -2.67
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4