N-[(3S,4R)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 687966
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)Cc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C21H28N4O/c1-4-6-19-13-25(14-20(19)24-16(3)26)12-17-10-22-21(23-11-17)18-8-5-7-15(2)9-18/h5,7-11,19-20H,4,6,12-14H2,1-3H3,(H,24,26)/t19-,20-/m1/s1
• InChIKey: CZIWBZLYFGDEKB-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-((3S*,4R*)-1-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-4-propyl-3-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.541415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.67831576
• LogD (pH = 7.4): 2.4578018
• Log P: 3.190449
• Molar Refractivity: 115.2959 cm^3
• Polarizability: 41.013924 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -4.12
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6