N-[(3S,4R)-1-(3,5-difluoropyridine-2-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 712184
• Molecular Formular: C17H17F2N3O3
• Molecular Mass: 349.3319864
• Monoisotopic Mass: 349.12379786
• SMILES: N1(C(=O)c2ncc(cc2F)F)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C17H17F2N3O3/c1-9-3-4-15(25-9)12-7-22(8-14(12)21-10(2)23)17(24)16-13(19)5-11(18)6-20-16/h3-6,12,14H,7-8H2,1-2H3,(H,21,23)/t12-,14-/m1/s1
• InChIKey: BAZXSNMFNSGZRW-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(3,5-difluoropyridine-2-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(3,5-difluoropyridine-2-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-[(3,5-difluoro-2-pyridinyl)carbonyl]-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.538982
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6729918
• LogD (pH = 7.4): 0.6729916
• Log P: 0.6729919
• Molar Refractivity: 84.6391 cm^3
• Polarizability: 31.58251 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.13
• LOG S: -3.17
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3