N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{[3-(5-methylfuran-2-yl)phenyl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase ID: 691867
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C23H26N2O3/c1-15-7-9-22(27-15)19-6-4-5-18(11-19)12-25-13-20(21(14-25)24-17(3)26)23-10-8-16(2)28-23/h4-11,20-21H,12-14H2,1-3H3,(H,24,26)/t20-,21-/m1/s1
• InChIKey: KCQUKLCUBXULJF-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.148373
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.07151023
• LogD (pH = 7.4): 1.6861777
• Log P: 2.7698479
• Molar Refractivity: 109.0829 cm^3
• Polarizability: 43.029762 Å^3
• Polar Surface Area: 58.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.8
• LOG S: -5.2
• Polar Surface Area: 58.62 Å^2
• Rotatable Bonds: 5