N-[(3S,4R)-4-(4-methylphenyl)-1-propanoylpyrrolidin-3-yl]acetamide

• ChemBase ID: 352907
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C(=O)CC
• Canonical SMILES: CCC(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C16H22N2O2/c1-4-16(20)18-9-14(15(10-18)17-12(3)19)13-7-5-11(2)6-8-13/h5-8,14-15H,4,9-10H2,1-3H3,(H,17,19)/t14-,15+/m0/s1
• InChIKey: YFQVVKKRWBJARZ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methylphenyl)-1-propanoylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methylphenyl)-1-propanoylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-(4-methylphenyl)-1-propionyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.859194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2142131
• LogD (pH = 7.4): 1.2142133
• Log P: 1.2142133
• Molar Refractivity: 78.399 cm^3
• Polarizability: 30.35176 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.8
• LOG S: -2.74
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3