6-[(3S)-3-hydroxypyrrolidin-1-yl]-N-propylpyridine-3-carboxamide

• ChemBase ID: 586364
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: N1(c2ncc(C(=O)NCCC)cc2)C[C@H](CC1)O
• Canonical SMILES: CCCNC(=O)c1ccc(nc1)N1CC[C@@H](C1)O
• InChI: InChI=1S/C13H19N3O2/c1-2-6-14-13(18)10-3-4-12(15-8-10)16-7-5-11(17)9-16/h3-4,8,11,17H,2,5-7,9H2,1H3,(H,14,18)/t11-/m0/s1
• InChIKey: IYQWCWUTNAHAFK-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3S)-3-hydroxypyrrolidin-1-yl]-N-propylpyridine-3-carboxamide
• IUPAC Traditional name: 6-[(3S)-3-hydroxypyrrolidin-1-yl]-N-propylpyridine-3-carboxamide
• Synonyms: 6-[(3S)-3-hydroxy-1-pyrrolidinyl]-N-propylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.58495307
• LogD (pH = 7.4): 0.6686345
• Log P: 0.6698213
• Molar Refractivity: 70.7498 cm^3
• Polarizability: 26.20167 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.06
• LOG S: -1.93
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4