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

• ChemBase ID: 538176
• Molecular Formular: C17H24F2N2O2
• Molecular Mass: 326.3814664
• Monoisotopic Mass: 326.18058446
• SMILES: c1(c(c(c(cc1)C)F)F)CN1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C17H24F2N2O2/c1-12-3-4-13(17(19)16(12)18)9-20-5-2-6-21(8-7-20)14-10-23-11-15(14)22/h3-4,14-15,22H,2,5-11H2,1H3/t14-,15-/m0/s1
• InChIKey: QYCONHUKDNIWAE-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.744347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.88322175
• LogD (pH = 7.4): 0.896896
• Log P: 1.8314788
• Molar Refractivity: 85.6974 cm^3
• Polarizability: 32.78219 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.15
• LOG S: -2.41
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3