N-[(3S,4R)-1-{[5-(2-chlorophenyl)furan-2-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 851626
• Molecular Formular: C20H25ClN2O2
• Molecular Mass: 360.8777
• Monoisotopic Mass: 360.16045573
• SMILES: c1(oc(cc1)CN1C[C@@H](NC(=O)C)[C@@H](C1)CCC)c1c(Cl)cccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C20H25ClN2O2/c1-3-6-15-11-23(13-19(15)22-14(2)24)12-16-9-10-20(25-16)17-7-4-5-8-18(17)21/h4-5,7-10,15,19H,3,6,11-13H2,1-2H3,(H,22,24)/t15-,19-/m1/s1
• InChIKey: UXUYBMXXHZHSOE-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{[5-(2-chlorophenyl)furan-2-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-{[5-(2-chlorophenyl)furan-2-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-((3S*,4R*)-1-{[5-(2-chlorophenyl)-2-furyl]methyl}-4-propyl-3-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.120387
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.56689525
• LogD (pH = 7.4): 2.3082678
• Log P: 3.484686
• Molar Refractivity: 100.3887 cm^3
• Polarizability: 40.441578 Å^3
• Polar Surface Area: 45.48 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: 3.74
• LOG S: -5.03
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6