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

• ChemBase ID: 463675
• Molecular Formular: C17H23ClN2O3
• Molecular Mass: 338.82912
• Monoisotopic Mass: 338.13972029
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)OC)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccc(cc1OC)Cl
• InChI: InChI=1S/C17H23ClN2O3/c1-4-5-12-9-20(10-15(12)19-11(2)21)17(22)14-7-6-13(18)8-16(14)23-3/h6-8,12,15H,4-5,9-10H2,1-3H3,(H,19,21)/t12-,15-/m1/s1
• InChIKey: LOIVXYCSOPZLLS-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.682274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.056137
• LogD (pH = 7.4): 2.056137
• Log P: 2.056137
• Molar Refractivity: 89.7764 cm^3
• Polarizability: 34.646572 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -3.46
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5