[(3R,4S)-4-(morpholin-4-ylmethyl)-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 451288
• Molecular Formular: C18H25F3N2O3
• Molecular Mass: 374.3979096
• Monoisotopic Mass: 374.18172733
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1c(OC(F)(F)F)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C18H25F3N2O3/c19-18(20,21)26-17-4-2-1-3-14(17)9-23-11-15(16(12-23)13-24)10-22-5-7-25-8-6-22/h1-4,15-16,24H,5-13H2/t15-,16-/m1/s1
• InChIKey: DGRSJFAPJZFHEY-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-4-(morpholin-4-ylmethyl)-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-4-(morpholin-4-ylmethyl)-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4S*)-4-(morpholin-4-ylmethyl)-1-[2-(trifluoromethoxy)benzyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4181795
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.092231
• LogD (pH = 7.4): 1.273688
• Log P: 2.1814995
• Molar Refractivity: 88.6163 cm^3
• Polarizability: 35.275208 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.27
• LOG S: -2.01
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7