5-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol

• ChemBase ID: 590965
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: N1(C(=O)c2c(nc(nc2)COc2ccccc2)O)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)c1cnc(nc1O)COc1ccccc1)C
• InChI: InChI=1S/C19H23N3O5/c1-12(2)27-16-10-22(9-15(16)23)19(25)14-8-20-17(21-18(14)24)11-26-13-6-4-3-5-7-13/h3-8,12,15-16,23H,9-11H2,1-2H3,(H,20,21,24)/t15-,16-/m0/s1
• InChIKey: MJWFMCPLWZHLJC-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidine-1-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol
• Synonyms: 5-{[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]carbonyl}-2-(phenoxymethyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.56227
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.1857922
• LogD (pH = 7.4): 2.1855056
• Log P: 2.185796
• Molar Refractivity: 98.3496 cm^3
• Polarizability: 37.634663 Å^3
• Polar Surface Area: 105.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.32
• LOG S: -2.96
• Polar Surface Area: 105.01 Å^2
• Rotatable Bonds: 6