N-[(3S,4R)-4-propyl-1-[2-(pyridin-4-yl)acetyl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 848291
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: N1(C(=O)Cc2ccncc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Cc1ccncc1
• InChI: InChI=1S/C16H23N3O2/c1-3-4-14-10-19(11-15(14)18-12(2)20)16(21)9-13-5-7-17-8-6-13/h5-8,14-15H,3-4,9-11H2,1-2H3,(H,18,20)/t14-,15-/m1/s1
• InChIKey: NJRJQKVOIIZXPK-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-propyl-1-[2-(pyridin-4-yl)acetyl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-propyl-1-[2-(pyridin-4-yl)acetyl]pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-propyl-1-(pyridin-4-ylacetyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506901
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25893295
• LogD (pH = 7.4): 0.3705726
• Log P: 0.37225676
• Molar Refractivity: 80.4029 cm^3
• Polarizability: 31.376143 Å^3
• Polar Surface Area: 62.3 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: 0.34
• LOG S: -1.61
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5