[(3S,4S)-4-(hydroxymethyl)-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 776904
• Molecular Formular: C13H22N2O3
• Molecular Mass: 254.32538
• Monoisotopic Mass: 254.16304257
• SMILES: n1c(occ1CN1C[C@H]([C@@H](C1)CO)CO)C(C)C
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C13H22N2O3/c1-9(2)13-14-12(8-18-13)5-15-3-10(6-16)11(4-15)7-17/h8-11,16-17H,3-7H2,1-2H3/t10-,11-/m0/s1
• InChIKey: OMRPOFQNBIQHDV-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,4S)-4-(hydroxymethyl)-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3S,4S)-4-(hydroxymethyl)-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3S*,4S*)-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]pyrrolidine-3,4-diyl}dimethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.115357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.04394
• LogD (pH = 7.4): -0.5591797
• Log P: -0.34990793
• Molar Refractivity: 68.574 cm^3
• Polarizability: 26.70576 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.24
• LOG S: 0.59
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5