(3S,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 704138
• Molecular Formular: C16H23FN2O3
• Molecular Mass: 310.3638232
• Monoisotopic Mass: 310.16927083
• SMILES: [C@H]1([C@H](CN(C1)Cc1cc(c(cc1)OC)F)O)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1F)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C16H23FN2O3/c1-21-16-3-2-12(8-13(16)17)9-18-10-14(15(20)11-18)19-4-6-22-7-5-19/h2-3,8,14-15,20H,4-7,9-11H2,1H3/t14-,15-/m0/s1
• InChIKey: RQODIHKCPAGZGU-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(3-fluoro-4-methoxybenzyl)-4-(4-morpholinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18468
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.259858
• LogD (pH = 7.4): 0.4585559
• Log P: 0.9577245
• Molar Refractivity: 82.0376 cm^3
• Polarizability: 32.011673 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: -0.24
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 3