(1S,6R)-3-methyl-9-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 615206
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: C(=O)(N1[C@H]2CC(=O)N(C[C@@H]1CC2)C)c1c2nc([nH]c2ccc1)C
• Canonical SMILES: Cc1[nH]c2c(n1)c(ccc2)C(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C17H20N4O2/c1-10-18-14-5-3-4-13(16(14)19-10)17(23)21-11-6-7-12(21)9-20(2)15(22)8-11/h3-5,11-12H,6-9H2,1-2H3,(H,18,19)/t11-,12+/m1/s1
• InChIKey: NZHKLIOEXHTLAD-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-methyl-9-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-3-methyl-9-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-3-methyl-9-[(2-methyl-1H-benzimidazol-4-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.501507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1963372
• LogD (pH = 7.4): 0.3866197
• Log P: 0.38977337
• Molar Refractivity: 85.593 cm^3
• Polarizability: 33.72924 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.49
• LOG S: -2.37
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 1