(1S,5R)-6-[4-(1H-imidazol-1-yl)benzoyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 360242
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H28N4O2/c27-22(18-2-5-19(6-3-18)24-10-9-23-16-24)26-14-17-1-4-21(26)15-25(13-17)20-7-11-28-12-8-20/h2-3,5-6,9-10,16-17,20-21H,1,4,7-8,11-15H2/t17-,21+/m0/s1
• InChIKey: PWQMJTHECUKGPF-LAUBAEHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[4-(1H-imidazol-1-yl)benzoyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[4-(imidazol-1-yl)benzoyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[4-(1H-imidazol-1-yl)benzoyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4136686
• LogD (pH = 7.4): -0.6049253
• Log P: 1.4127946
• Molar Refractivity: 119.2252 cm^3
• Polarizability: 42.376255 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -4.33
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3