N-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 750266
• Molecular Formular: C16H23ClN2O
• Molecular Mass: 294.81962
• Monoisotopic Mass: 294.14989105
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C16H23ClN2O/c1-3-5-14-10-19(11-16(14)18-12(2)20)9-13-6-4-7-15(17)8-13/h4,6-8,14,16H,3,5,9-11H2,1-2H3,(H,18,20)/t14-,16-/m1/s1
• InChIKey: SKHLZABTZXIBHI-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(3-chlorobenzyl)-4-propylpyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.150559
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.42998865
• LogD (pH = 7.4): 2.1890404
• Log P: 2.8572128
• Molar Refractivity: 82.9841 cm^3
• Polarizability: 32.6066 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.79
• LOG S: -3.73
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5