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

• ChemBase ID: 865956
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: N1(C(=O)N2CCOCC2)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)N1CCOCC1
• InChI: InChI=1S/C16H23N3O4/c1-11-3-4-15(23-11)13-9-19(10-14(13)17-12(2)20)16(21)18-5-7-22-8-6-18/h3-4,13-14H,5-10H2,1-2H3,(H,17,20)/t13-,14-/m1/s1
• InChIKey: FBANTYGTHOHMEC-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.184031
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7394583
• LogD (pH = 7.4): -0.7394582
• Log P: -0.7394582
• Molar Refractivity: 83.6093 cm^3
• Polarizability: 32.087723 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.35
• LOG S: -3.15
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2