(1S,2R)-2-[methyl({[3-(methylsulfanyl)phenyl]methyl})amino]cyclohexan-1-ol

• ChemBase ID: 687687
• Molecular Formular: C15H23NOS
• Molecular Mass: 265.41422
• Monoisotopic Mass: 265.15003536
• SMILES: N([C@H]1[C@@H](O)CCCC1)(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN([C@@H]1CCCC[C@@H]1O)C
• InChI: InChI=1S/C15H23NOS/c1-16(14-8-3-4-9-15(14)17)11-12-6-5-7-13(10-12)18-2/h5-7,10,14-15,17H,3-4,8-9,11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: YBBBQCAJEVLUFR-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-[methyl({[3-(methylsulfanyl)phenyl]methyl})amino]cyclohexan-1-ol
• IUPAC Traditional name: (1S,2R)-2-[methyl({[3-(methylsulfanyl)phenyl]methyl})amino]cyclohexan-1-ol
• Synonyms: (1S*,2R*)-2-{methyl[3-(methylthio)benzyl]amino}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596658
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.073098496
• LogD (pH = 7.4): 1.3254236
• Log P: 3.2672267
• Molar Refractivity: 79.7353 cm^3
• Polarizability: 31.377756 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.01
• LOG S: -2.7
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4