[(2S)-1-{[1-(4-fluorophenyl)cyclopropyl]methyl}pyrrolidin-2-yl]methanol

• ChemBase ID: 502064
• Molecular Formular: C15H20FNO
• Molecular Mass: 249.3238032
• Monoisotopic Mass: 249.15289249
• SMILES: C1(CN2[C@H](CO)CCC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: OC[C@@H]1CCCN1CC1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C15H20FNO/c16-13-5-3-12(4-6-13)15(7-8-15)11-17-9-1-2-14(17)10-18/h3-6,14,18H,1-2,7-11H2/t14-/m0/s1
• InChIKey: MAGFTZOSNBUQTF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-{[1-(4-fluorophenyl)cyclopropyl]methyl}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-{[1-(4-fluorophenyl)cyclopropyl]methyl}pyrrolidin-2-yl]methanol
• Synonyms: ((2S)-1-{[1-(4-fluorophenyl)cyclopropyl]methyl}-2-pyrrolidinyl)methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.08
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 2.78

JChem

• Molar Refractivity: 70.1431 cm^3
• Polarizability: 27.160938 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.112614
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8986036
• LogD (pH = 7.4): 0.5749418
• Log P: 2.400716