N-[(3S,4R)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 670681
• Molecular Formular: C17H23ClN2O3
• Molecular Mass: 338.82912
• Monoisotopic Mass: 338.13972029
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H23ClN2O3/c1-3-4-13-9-20(10-15(13)19-11(2)21)17(23)8-12-5-6-16(22)14(18)7-12/h5-7,13,15,22H,3-4,8-10H2,1-2H3,(H,19,21)/t13-,15-/m1/s1
• InChIKey: PQJWZDDTRQBVGT-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(3-chloro-4-hydroxyphenyl)acetyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9332542
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8888209
• LogD (pH = 7.4): 1.7797132
• Log P: 1.8904085
• Molar Refractivity: 89.3455 cm^3
• Polarizability: 34.795895 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.65
• LOG S: -2.5
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5