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

• ChemBase ID: 769888
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: N1(Cc2c(c3occc3)cccc2)C[C@@H](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C20H26N2O2/c1-3-7-17-13-22(14-19(17)21-15(2)23)12-16-8-4-5-9-18(16)20-10-6-11-24-20/h4-6,8-11,17,19H,3,7,12-14H2,1-2H3,(H,21,23)/t17-,19-/m1/s1
• InChIKey: NDZMZNUAKUMLSR-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7221
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15271808
• LogD (pH = 7.4): 1.5073714
• Log P: 2.9606402
• Molar Refractivity: 95.7064 cm^3
• Polarizability: 38.592518 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: 3.26
• LOG S: -4.37
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6