N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 332278
• Molecular Formular: C17H21F3N2O3
• Molecular Mass: 358.3554496
• Monoisotopic Mass: 358.1504272
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C(=O)CCC(F)(F)F
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C17H21F3N2O3/c1-11(23)21-15-10-22(16(24)7-8-17(18,19)20)9-14(15)12-3-5-13(25-2)6-4-12/h3-6,14-15H,7-10H2,1-2H3,(H,21,23)/t14-,15+/m0/s1
• InChIKey: QUTMIOOQODILIX-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.030722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1778507
• LogD (pH = 7.4): 1.1778507
• Log P: 1.1778508
• Molar Refractivity: 85.2053 cm^3
• Polarizability: 32.304825 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.91
• LOG S: -3.44
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6