[(2S,4R)-4-(dimethylamino)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-2-yl]methanol

• ChemBase ID: 584201
• Molecular Formular: C18H22FN3O4
• Molecular Mass: 363.3833832
• Monoisotopic Mass: 363.15943442
• SMILES: c1(C(=O)N2C[C@@H](C[C@H]2CO)N(C)C)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1coc(n1)COc1cccc(c1)F)N(C)C
• InChI: InChI=1S/C18H22FN3O4/c1-21(2)13-7-14(9-23)22(8-13)18(24)16-10-26-17(20-16)11-25-15-5-3-4-12(19)6-15/h3-6,10,13-14,23H,7-9,11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: NDSKEZZIKGNYGG-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-4-(dimethylamino)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-4-(dimethylamino)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-2-yl]methanol
• Synonyms: [(2S,4R)-4-(dimethylamino)-1-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)pyrrolidin-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.090914
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1565542
• LogD (pH = 7.4): -0.40517384
• Log P: 0.71816164
• Molar Refractivity: 92.4346 cm^3
• Polarizability: 35.338932 Å^3
• Polar Surface Area: 79.04 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: -1.48
• LOG S: -1.9
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 6