(3S,4S)-1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 552550
• Molecular Formular: C20H26FN3O3
• Molecular Mass: 375.4371432
• Monoisotopic Mass: 375.19581993
• SMILES: c1(nc(c(o1)C)CN1C[C@@H]([C@H](C1)O)N1CCCC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN1C[C@@H]([C@H](C1)O)N1CCCC1)C
• InChI: InChI=1S/C20H26FN3O3/c1-13-17(10-23-11-18(19(25)12-23)24-7-3-4-8-24)22-20(27-13)15-6-5-14(26-2)9-16(15)21/h5-6,9,18-19,25H,3-4,7-8,10-12H2,1-2H3/t18-,19-/m0/s1
• InChIKey: OJGVCYXCYSDVMC-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3'S*,4'S*)-1'-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3'-bipyrrolidin-4'-ol

CALCULATED PROPERTIES

JChem

• Polarizability: 39.329685 Å^3
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.1849
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3642665
• LogD (pH = 7.4): 0.2625689
• Log P: 1.8297173
• Molar Refractivity: 110.9426 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 1.39
• LOG S: -2.12