(3S,4S)-1-{[2-(difluoromethoxy)phenyl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 552936
• Molecular Formular: C16H22F2N2O3
• Molecular Mass: 328.3542864
• Monoisotopic Mass: 328.15984901
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCOCC1)Cc1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1CN1C[C@@H]([C@H](C1)O)N1CCOCC1)F
• InChI: InChI=1S/C16H22F2N2O3/c17-16(18)23-15-4-2-1-3-12(15)9-19-10-13(14(21)11-19)20-5-7-22-8-6-20/h1-4,13-14,16,21H,5-11H2/t13-,14-/m0/s1
• InChIKey: LQXKXDVELDFUTD-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[2-(difluoromethoxy)phenyl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{[2-(difluoromethoxy)phenyl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[2-(difluoromethoxy)benzyl]-4-(4-morpholinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184676
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3668574
• LogD (pH = 7.4): 1.3174284
• Log P: 1.7417808
• Molar Refractivity: 81.8301 cm^3
• Polarizability: 31.816027 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -0.83
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 5