1-{2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 829350
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N1C[C@@H]2CC[C@H]1CNC2
• Canonical SMILES: O=C(N1C[C@H]2CNC[C@@H]1CC2)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C16H20N4O2/c21-15(19-9-11-5-6-12(19)8-17-7-11)10-20-14-4-2-1-3-13(14)18-16(20)22/h1-4,11-12,17H,5-10H2,(H,18,22)/t11-,12+/m1/s1
• InChIKey: DJBSOHWCVKIHIK-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{2-[(1R*,5S*)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.872819
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.625688
• LogD (pH = 7.4): -1.0666059
• Log P: 0.34295937
• Molar Refractivity: 83.3877 cm^3
• Polarizability: 31.625095 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.81
• LOG S: -2.08
• Polar Surface Area: 70.13 Å^2
• Rotatable Bonds: 2