(3S,4S)-1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 511419
• Molecular Formular: C21H28FN3O3
• Molecular Mass: 389.4637232
• Monoisotopic Mass: 389.21146999
• SMILES: c1(nc(c(o1)C)CN1C[C@@H]([C@H](C1)O)N1CCCCC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C21H28FN3O3/c1-14-18(23-21(28-14)16-7-6-15(27-2)10-17(16)22)11-24-12-19(20(26)13-24)25-8-4-3-5-9-25/h6-7,10,19-20,26H,3-5,8-9,11-13H2,1-2H3/t19-,20-/m0/s1
• InChIKey: SMJSCLDATPZWFV-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidin-1-ylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184888
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8499985
• LogD (pH = 7.4): 0.8251486
• Log P: 2.274286
• Molar Refractivity: 115.5436 cm^3
• Polarizability: 41.16617 Å^3
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.95
• LOG S: -2.7
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 5