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

• ChemBase ID: 418493
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: N1(c2ncc(C#N)cc2)C[C@@H]([C@H](C1)CCC)NC(=O)CCO
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCO)c1ccc(cn1)C#N
• InChI: InChI=1S/C16H22N4O2/c1-2-3-13-10-20(11-14(13)19-16(22)6-7-21)15-5-4-12(8-17)9-18-15/h4-5,9,13-14,21H,2-3,6-7,10-11H2,1H3,(H,19,22)/t13-,14-/m0/s1
• InChIKey: ZVZVBENXPLPHAO-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.363554
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0720147
• LogD (pH = 7.4): 1.0724555
• Log P: 1.0724612
• Molar Refractivity: 84.345 cm^3
• Polarizability: 31.932365 Å^3
• Polar Surface Area: 89.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.33
• LOG S: -2.81
• Polar Surface Area: 89.25 Å^2
• Rotatable Bonds: 6