5-{[(6-methylhept-5-en-2-yl)amino]methyl}adamantan-2-ol

• ChemBase ID: 847154
• Molecular Formular: C19H33NO
• Molecular Mass: 291.47142
• Monoisotopic Mass: 291.25621468
• SMILES: C12(CC3C(C(C1)CC(C3)C2)O)CNC(CCC=C(C)C)C
• Canonical SMILES: CC(NCC12CC3CC(C2)C(C(C1)C3)O)CCC=C(C)C
• InChI: InChI=1S/C19H33NO/c1-13(2)5-4-6-14(3)20-12-19-9-15-7-16(10-19)18(21)17(8-15)11-19/h5,14-18,20-21H,4,6-12H2,1-3H3
• InChIKey: PWBLZEWFUBCVNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(6-methylhept-5-en-2-yl)amino]methyl}adamantan-2-ol
• IUPAC Traditional name: 5-{[(6-methylhept-5-en-2-yl)amino]methyl}adamantan-2-ol
• Synonyms: 5-{[(1,5-dimethyl-4-hexen-1-yl)amino]methyl}-2-adamantanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.263638
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.2738114
• LogD (pH = 7.4): 0.43958864
• Log P: 3.513251
• Molar Refractivity: 89.2864 cm^3
• Polarizability: 35.468784 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: 3.54
• LOG S: -3.34
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6