N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(pyridin-3-yl)propanamide

• ChemBase ID: 644045
• Molecular Formular: C13H18FN3O
• Molecular Mass: 251.2999232
• Monoisotopic Mass: 251.14339043
• SMILES: N1[C@@H](C[C@@H](C1)F)CNC(=O)CCc1cnccc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)CCc1cccnc1
• InChI: InChI=1S/C13H18FN3O/c14-11-6-12(16-8-11)9-17-13(18)4-3-10-2-1-5-15-7-10/h1-2,5,7,11-12,16H,3-4,6,8-9H2,(H,17,18)/t11-,12-/m0/s1
• InChIKey: INSZFPCOVJLGPA-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(pyridin-3-yl)propanamide
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059328
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.99625
• LogD (pH = 7.4): -1.386165
• Log P: 0.09917908
• Molar Refractivity: 66.09 cm^3
• Polarizability: 25.87412 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.54
• LOG S: -0.58
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5