(3R,5R)-5-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 848339
• Molecular Formular: C16H19FN2O2
• Molecular Mass: 290.3326632
• Monoisotopic Mass: 290.14305608
• SMILES: C(=O)(N1CC=C(c2ccc(cc2)F)CC1)[C@@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)N1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C16H19FN2O2/c17-13-3-1-11(2-4-13)12-5-7-19(8-6-12)16(21)15-9-14(20)10-18-15/h1-5,14-15,18,20H,6-10H2/t14-,15-/m1/s1
• InChIKey: KXKVYAVZTBLLML-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-5-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,5R)-5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidin-3-ol
• Synonyms: (3R,5R)-5-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3974059
• LogD (pH = 7.4): -1.0356003
• Log P: 0.6985229
• Molar Refractivity: 78.6958 cm^3
• Polarizability: 30.141798 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.64
• LOG S: -1.86
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2