3-(1H-1,3-benzodiazol-2-yl)-1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]propan-1-one

• ChemBase ID: 477907
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H22N4O/c22-17(21-12-5-6-13(21)11-18-10-9-12)8-7-16-19-14-3-1-2-4-15(14)20-16/h1-4,12-13,18H,5-11H2,(H,19,20)/t12-,13+/m1/s1
• InChIKey: ZMGNVNRVTGKYBS-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]propan-1-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]propan-1-one
• Synonyms: 2-{3-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-yl]-3-oxopropyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.824594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2638228
• LogD (pH = 7.4): -0.43685237
• Log P: 0.897204
• Molar Refractivity: 84.4203 cm^3
• Polarizability: 34.345814 Å^3
• Polar Surface Area: 61.02 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 0.53
• LOG S: -1.83
• Polar Surface Area: 61.02 Å^2