5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 743136
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: Cc1[nH]c2c(n1)cc(cc2)C(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C16H20N4O/c1-10-18-14-5-2-11(8-15(14)19-10)16(21)20-12-3-4-13(20)9-17-7-6-12/h2,5,8,12-13,17H,3-4,6-7,9H2,1H3,(H,18,19)/t12-,13+/m1/s1
• InChIKey: LJLCTSCVMSUVFG-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-methyl-1H-1,3-benzodiazole
• Synonyms: 5-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylcarbonyl]-2-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.199999
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4766166
• LogD (pH = 7.4): -0.6047418
• Log P: 0.72992414
• Molar Refractivity: 80.7832 cm^3
• Polarizability: 32.202915 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.96
• LOG S: -2.09
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1