[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(3-fluoropyridin-2-yl)pyrrolidin-3-yl]methanol

• ChemBase ID: 765228
• Molecular Formular: C17H26FN3O2
• Molecular Mass: 323.4056432
• Monoisotopic Mass: 323.20090531
• SMILES: N1(c2ncccc2F)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)c1ncccc1F
• InChI: InChI=1S/C17H26FN3O2/c1-12-6-20(7-13(2)23-12)8-14-9-21(10-15(14)11-22)17-16(18)4-3-5-19-17/h3-5,12-15,22H,6-11H2,1-2H3/t12-,13+,14-,15-/m1/s1
• InChIKey: DKRCEDABFMCUAL-LXTVHRRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(3-fluoropyridin-2-yl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(3-fluoropyridin-2-yl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(3-fluoropyridin-2-yl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9251997
• LogD (pH = 7.4): 0.7909283
• Log P: 1.2696722
• Molar Refractivity: 88.6425 cm^3
• Polarizability: 33.73475 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.417401

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -1.18
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4