(3R,4S)-4-(4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase ID: 793985
• Molecular Formular: C17H23F3N2O2
• Molecular Mass: 344.3719296
• Monoisotopic Mass: 344.17116265
• SMILES: C(c1c(CN2CCN([C@@H]3[C@@H](O)COC3)CCC2)cccc1)(F)(F)F
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O2/c18-17(19,20)14-5-2-1-4-13(14)10-21-6-3-7-22(9-8-21)15-11-24-12-16(15)23/h1-2,4-5,15-16,23H,3,6-12H2/t15-,16-/m0/s1
• InChIKey: YUUMYAQLZOGMNT-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-(4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-(4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol
• Synonyms: (3R*,4S*)-4-{4-[2-(trifluoromethyl)benzyl]-1,4-diazepan-1-yl}tetrahydrofuran-3-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -2.62

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.744355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.97889304
• LogD (pH = 7.4): 0.8089436
• Log P: 1.9105021
• Molar Refractivity: 86.1971 cm^3
• Polarizability: 32.700474 Å^3
• Polar Surface Area: 35.94 Å^2