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

• ChemBase ID: 774352
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: N1(C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C)C(=O)Cc1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)Cc1ccccc1
• InChI: InChI=1S/C19H22N2O3/c1-13-8-9-18(24-13)16-11-21(12-17(16)20-14(2)22)19(23)10-15-6-4-3-5-7-15/h3-9,16-17H,10-12H2,1-2H3,(H,20,22)/t16-,17-/m1/s1
• InChIKey: YUUAFYGWVMKVQD-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.1995754
• LogD (pH = 7.4): 1.1995754
• Log P: 1.1995754
• Molar Refractivity: 90.7866 cm^3
• Polarizability: 34.97461 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.3018465
• H Acceptors: 2
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.14
• LOG S: -3.41
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1