N-[(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-propylpyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase ID: 455944
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: N1(C[C@H](NC(=O)CO)[C@H](C1)CCC)Cc1cnc(N(C)C)cc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CO)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C17H28N4O2/c1-4-5-14-10-21(11-15(14)19-17(23)12-22)9-13-6-7-16(18-8-13)20(2)3/h6-8,14-15,22H,4-5,9-12H2,1-3H3,(H,19,23)/t14-,15-/m0/s1
• InChIKey: XWXRAJPCZUUOFT-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-propylpyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC Traditional name: N-[(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-propylpyrrolidin-3-yl]-2-hydroxyacetamide
• Synonyms: N-((3R*,4S*)-1-{[6-(dimethylamino)-3-pyridinyl]methyl}-4-propyl-3-pyrrolidinyl)-2-hydroxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.480333
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6056885
• LogD (pH = 7.4): 0.18255006
• Log P: 0.92074907
• Molar Refractivity: 92.4667 cm^3
• Polarizability: 35.291687 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.06
• LOG S: -2.44
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 7