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

• ChemBase ID: 553319
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: N1(Cc2c(nccc2)N)C[C@@H](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cccnc1N
• InChI: InChI=1S/C15H24N4O/c1-3-5-12-8-19(10-14(12)18-11(2)20)9-13-6-4-7-17-15(13)16/h4,6-7,12,14H,3,5,8-10H2,1-2H3,(H2,16,17)(H,18,20)/t12-,14-/m1/s1
• InChIKey: ZSJAZXOYGVZKHD-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(2-amino-3-pyridinyl)methyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.716071
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7689294
• LogD (pH = 7.4): 0.041579213
• Log P: 0.8010273
• Molar Refractivity: 81.0363 cm^3
• Polarizability: 30.986826 Å^3
• Polar Surface Area: 71.25 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: 0.59
• LOG S: -1.72
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5