5-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-ol

• ChemBase ID: 695565
• Molecular Formular: C16H25N3O5
• Molecular Mass: 339.3868
• Monoisotopic Mass: 339.17942092
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2C[C@H](O[C@H](C2)C)C)cc(no1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1onc(c1)O
• InChI: InChI=1S/C16H25N3O5/c1-10-4-18(5-11(2)23-10)6-12-7-19(8-13(12)9-20)16(22)14-3-15(21)17-24-14/h3,10-13,20H,4-9H2,1-2H3,(H,17,21)/t10-,11+,12-,13-/m1/s1
• InChIKey: XQCXNCAJRYOFDB-YVECIDJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-ol
• IUPAC Traditional name: 5-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-ol
• Synonyms: 5-{[(3R*,4R*)-3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-4-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}-3-isoxazolol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.4416614
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8555458
• LogD (pH = 7.4): -1.7509229
• Log P: -1.6692444
• Molar Refractivity: 88.3266 cm^3
• Polarizability: 33.362812 Å^3
• Polar Surface Area: 99.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.84
• LOG S: -1.41
• Polar Surface Area: 99.27 Å^2
• Rotatable Bonds: 4