4-methyl-2-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenol

• ChemBase ID: 575075
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: N1(C(=O)c2c(ccc(c2)C)O)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C)O
• InChI: InChI=1S/C16H22N2O2/c1-11-3-6-15(19)14(7-11)16(20)18-9-12-4-5-13(10-18)17(2)8-12/h3,6-7,12-13,19H,4-5,8-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: JHRCGVQNANPIAH-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenol
• IUPAC Traditional name: 4-methyl-2-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenol
• Synonyms: 4-methyl-2-{[(1R*,5R*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.766856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13353828
• LogD (pH = 7.4): 1.6023747
• Log P: 1.9758009
• Molar Refractivity: 79.8234 cm^3
• Polarizability: 30.329908 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.61
• LOG S: -2.0
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1