1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]naphthalen-2-ol

• ChemBase ID: 567905
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: C(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1c2c(ccc1O)cccc2
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C19H22N2O2/c1-20-10-13-6-8-15(12-20)21(11-13)19(23)18-16-5-3-2-4-14(16)7-9-17(18)22/h2-5,7,9,13,15,22H,6,8,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: IILVVIWQHLXDJD-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.38
• LOG S: -2.92
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 91.2324 cm^3
• Polarizability: 36.0918 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.7525053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29331678
• LogD (pH = 7.4): 1.9493113
• Log P: 2.2115068