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

• ChemBase ID: 425638
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H27N3O2/c1-16-20(13-25-14-21(22(27)15-25)26-10-4-5-11-26)24-23(28-16)19-9-8-17-6-2-3-7-18(17)12-19/h2-3,6-9,12,21-22,27H,4-5,10-11,13-15H2,1H3/t21-,22-/m0/s1
• InChIKey: ACJSONVLKHXNRG-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3'S*,4'S*)-1'-{[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}-1,3'-bipyrrolidin-4'-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36930507
• LogD (pH = 7.4): 1.2556231
• Log P: 2.8341634
• Molar Refractivity: 120.7132 cm^3
• Polarizability: 44.685596 Å^3
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -3.31
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 4