4-(4-{[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}phenyl)-2-methylbutan-2-ol

• ChemBase ID: 431309
• Molecular Formular: C24H32N2O
• Molecular Mass: 364.52368
• Monoisotopic Mass: 364.25146365
• SMILES: N1([C@H]2C[C@H](N(C2)Cc2ccc(CCC(O)(C)C)cc2)C1)Cc1ccccc1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1C[C@@H]2C[C@H]1CN2Cc1ccccc1)(O)C
• InChI: InChI=1S/C24H32N2O/c1-24(2,27)13-12-19-8-10-21(11-9-19)16-26-18-22-14-23(26)17-25(22)15-20-6-4-3-5-7-20/h3-11,22-23,27H,12-18H2,1-2H3/t22-,23-/m0/s1
• InChIKey: ONZZFGFXBNHPJT-GOTSBHOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}phenyl)-2-methylbutan-2-ol
• IUPAC Traditional name: 4-(4-{[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}phenyl)-2-methylbutan-2-ol
• Synonyms: 4-(4-{[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]hept-2-yl]methyl}phenyl)-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0880629
• LogD (pH = 7.4): 2.7747946
• Log P: 4.157236
• Molar Refractivity: 112.7291 cm^3
• Polarizability: 44.21579 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -3.12
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7