2-hydroxy-N-[(3R,4S)-1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 511857
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CO)C1)C(C)C)Cc1nc(nc(c1)O)C
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1cc(O)nc(n1)C
• InChI: InChI=1S/C15H24N4O3/c1-9(2)12-6-19(7-13(12)18-15(22)8-20)5-11-4-14(21)17-10(3)16-11/h4,9,12-13,20H,5-8H2,1-3H3,(H,18,22)(H,16,17,21)/t12-,13+/m1/s1
• InChIKey: OXWAASIQMWNJSU-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-[(3R,4S)-1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-hydroxy-N-[(3R,4S)-1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: 2-hydroxy-N-{(3R*,4S*)-1-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-4-isopropyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.944016
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.6808391
• LogD (pH = 7.4): 0.37648964
• Log P: 0.4385801
• Molar Refractivity: 82.89 cm^3
• Polarizability: 31.987875 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.38
• LOG S: -1.58
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 5