N-[(3R,4S)-1-(4-cyclopentylpyrimidin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase ID: 861382
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: N1(c2nc(C3CCCC3)ccn2)C[C@@H]([C@H](C1)NC(=O)CO)C1CC1
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C18H26N4O2/c23-11-17(24)20-16-10-22(9-14(16)12-5-6-12)18-19-8-7-15(21-18)13-3-1-2-4-13/h7-8,12-14,16,23H,1-6,9-11H2,(H,20,24)/t14-,16+/m1/s1
• InChIKey: KTUQGSYYGXUROB-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(4-cyclopentylpyrimidin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC Traditional name: N-[(3R,4S)-1-(4-cyclopentylpyrimidin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-hydroxyacetamide
• Synonyms: N-[(3R*,4S*)-1-(4-cyclopentyl-2-pyrimidinyl)-4-cyclopropyl-3-pyrrolidinyl]-2-hydroxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.458495
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5280484
• LogD (pH = 7.4): 1.5367584
• Log P: 1.5368711
• Molar Refractivity: 91.7158 cm^3
• Polarizability: 35.042793 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.39
• LOG S: -3.65
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5