(3S,4S)-1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase ID: 604895
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: c1(nc(c(o1)C)CN1C[C@@H]([C@H](C1)O)OC(C)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1oc(c(n1)CN1C[C@@H]([C@H](C1)O)OC(C)C)C
• InChI: InChI=1S/C21H30N2O4/c1-12(2)26-20-11-23(10-18(20)24)9-17-15(5)27-21(22-17)16-7-8-19(25-6)14(4)13(16)3/h7-8,12,18,20,24H,9-11H2,1-6H3/t18-,20-/m0/s1
• InChIKey: XTMLWXLJKFFTOI-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-isopropoxy-1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-isopropoxy-1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.79004
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2142171
• LogD (pH = 7.4): 2.7604976
• Log P: 3.0158236
• Molar Refractivity: 115.4594 cm^3
• Polarizability: 41.23178 Å^3
• Polar Surface Area: 67.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.07
• LOG S: -3.54
• Polar Surface Area: 67.96 Å^2
• Rotatable Bonds: 6