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

• ChemBase ID: 491961
• Molecular Formular: C19H22FN3O4
• Molecular Mass: 375.3940832
• Monoisotopic Mass: 375.15943442
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)N2CCCC2)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C19H22FN3O4/c20-13-4-3-5-14(8-13)26-12-18-21-15(11-27-18)19(25)23-9-16(17(24)10-23)22-6-1-2-7-22/h3-5,8,11,16-17,24H,1-2,6-7,9-10,12H2/t16-,17-/m0/s1
• InChIKey: OBBCROHFODCDOM-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3'S*,4'S*)-1'-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,3'-bipyrrolidin-4'-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165074
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3423456
• LogD (pH = 7.4): 0.41363615
• Log P: 1.0639994
• Molar Refractivity: 95.1102 cm^3
• Polarizability: 36.455208 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.88
• LOG S: -2.5
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 5