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

• ChemBase ID: 366590
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H26N2O4/c1-4-5-16-10-21(11-18(16)20-14(3)23)19(24)12-25-17-8-6-15(7-9-17)13(2)22/h6-9,16,18H,4-5,10-12H2,1-3H3,(H,20,23)/t16-,18-/m1/s1
• InChIKey: NFQOBRLUCBOMEF-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.311375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.83014035
• LogD (pH = 7.4): 0.8301404
• Log P: 0.8301405
• Molar Refractivity: 94.2028 cm^3
• Polarizability: 36.70247 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -2.64
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7