3-{1-[(4-phenylbutan-2-yl)amino]ethyl}adamantan-1-ol

• ChemBase ID: 858189
• Molecular Formular: C22H33NO
• Molecular Mass: 327.50352
• Monoisotopic Mass: 327.25621468
• SMILES: C12(CC3(CC(C1)CC(C2)C3)O)C(NC(CCc1ccccc1)C)C
• Canonical SMILES: CC(NC(C12CC3CC(C1)CC(C2)(C3)O)C)CCc1ccccc1
• InChI: InChI=1S/C22H33NO/c1-16(8-9-18-6-4-3-5-7-18)23-17(2)21-11-19-10-20(12-21)14-22(24,13-19)15-21/h3-7,16-17,19-20,23-24H,8-15H2,1-2H3
• InChIKey: NUKGCHMUQSQOOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(4-phenylbutan-2-yl)amino]ethyl}adamantan-1-ol
• IUPAC Traditional name: 3-{1-[(4-phenylbutan-2-yl)amino]ethyl}adamantan-1-ol
• Synonyms: 3-{1-[(1-methyl-3-phenylpropyl)amino]ethyl}-1-adamantanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.744065
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9752456
• LogD (pH = 7.4): 1.3797826
• Log P: 4.208657
• Molar Refractivity: 99.3662 cm^3
• Polarizability: 39.716534 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.77
• LOG S: -3.8
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6