N-[(3S,4R)-1-(5-cyanopyridin-2-yl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 835212
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: N1(c2ncc(C#N)cc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)c1ccc(cn1)C#N
• InChI: InChI=1S/C15H20N4O/c1-3-4-13-9-19(10-14(13)18-11(2)20)15-6-5-12(7-16)8-17-15/h5-6,8,13-14H,3-4,9-10H2,1-2H3,(H,18,20)/t13-,14-/m1/s1
• InChIKey: WRDIKOFHLIIVPY-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(5-cyanopyridin-2-yl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(5-cyanopyridin-2-yl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(5-cyano-2-pyridinyl)-4-propyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.482839
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6522499
• LogD (pH = 7.4): 1.6526909
• Log P: 1.6526965
• Molar Refractivity: 77.9434 cm^3
• Polarizability: 29.456984 Å^3
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -3.4
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 4