2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-4-methylphenol

• ChemBase ID: 536712
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: C(=O)(c1c(ccc(c1)C)O)N1C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CC[C@@H]2N[C@H](C1)CC2)O
• InChI: InChI=1S/C15H20N2O2/c1-10-2-5-14(18)13(8-10)15(19)17-7-6-11-3-4-12(9-17)16-11/h2,5,8,11-12,16,18H,3-4,6-7,9H2,1H3/t11-,12+/m1/s1
• InChIKey: ZAIAEPXOYIBECJ-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-4-methylphenol
• IUPAC Traditional name: 2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-4-methylphenol
• Synonyms: 2-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylcarbonyl]-4-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.5264
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0052435
• LogD (pH = 7.4): -0.010660316
• Log P: 1.0136064
• Molar Refractivity: 74.4541 cm^3
• Polarizability: 28.489408 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.31
• LOG S: -1.64
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1