2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 522205
• Molecular Formular: C18H23FN4O2
• Molecular Mass: 346.3992232
• Monoisotopic Mass: 346.18050422
• SMILES: N1(C(=O)COCc2nc3c([nH]2)ccc(c3)F)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)COCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C18H23FN4O2/c1-22-7-12-2-4-14(22)9-23(8-12)18(24)11-25-10-17-20-15-5-3-13(19)6-16(15)21-17/h3,5-6,12,14H,2,4,7-11H2,1H3,(H,20,21)/t12-,14-/m1/s1
• InChIKey: CTHZSYWTHQXUOR-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: 5-fluoro-2-({2-[(1R*,5R*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethoxy}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.263274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9723651
• LogD (pH = 7.4): -0.1346483
• Log P: 0.88674766
• Molar Refractivity: 91.6507 cm^3
• Polarizability: 36.53097 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.72
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4