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

• ChemBase ID: 472555
• Molecular Formular: C19H19F2N3O3
• Molecular Mass: 375.3692664
• Monoisotopic Mass: 375.13944792
• SMILES: N1(C(=O)c2ncc(cc2F)F)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C19H19F2N3O3/c1-11(25)23-17-10-24(19(26)18-16(21)7-13(20)8-22-18)9-15(17)12-3-5-14(27-2)6-4-12/h3-8,15,17H,9-10H2,1-2H3,(H,23,25)/t15-,17+/m0/s1
• InChIKey: YWKQKEXKCNMAMD-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.838219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1503409
• LogD (pH = 7.4): 1.1503408
• Log P: 1.1503409
• Molar Refractivity: 93.7685 cm^3
• Polarizability: 35.38072 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.42
• LOG S: -2.29
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4