(1S,2R)-2-({[2-(furan-2-yl)phenyl]methyl}(methyl)amino)cyclohexan-1-ol

• ChemBase ID: 827872
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: N(Cc1c(c2occc2)cccc1)([C@H]1[C@@H](O)CCCC1)C
• Canonical SMILES: CN([C@@H]1CCCC[C@@H]1O)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C18H23NO2/c1-19(16-9-4-5-10-17(16)20)13-14-7-2-3-8-15(14)18-11-6-12-21-18/h2-3,6-8,11-12,16-17,20H,4-5,9-10,13H2,1H3/t16-,17+/m1/s1
• InChIKey: HHKCBRQBAMHFFX-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-({[2-(furan-2-yl)phenyl]methyl}(methyl)amino)cyclohexan-1-ol
• IUPAC Traditional name: (1S,2R)-2-({[2-(furan-2-yl)phenyl]methyl}(methyl)amino)cyclohexan-1-ol
• Synonyms: (1S*,2R*)-2-[[2-(2-furyl)benzyl](methyl)amino]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596751
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.092721626
• LogD (pH = 7.4): 0.9651013
• Log P: 3.3464816
• Molar Refractivity: 84.5035 cm^3
• Polarizability: 34.334522 Å^3
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -3.34
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 4