2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 410053
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N1C[C@H]2N(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H]1CN(C2)C(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H20N4O/c1-19-8-11-6-7-12(19)10-20(9-11)16(21)15-17-13-4-2-3-5-14(13)18-15/h2-5,11-12H,6-10H2,1H3,(H,17,18)/t11-,12-/m0/s1
• InChIKey: AGRAQTRJXCIIHQ-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-1,3-benzodiazole
• Synonyms: 2-{[(1S*,5S*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.918351
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2709754
• LogD (pH = 7.4): 0.48175222
• Log P: 0.8769887
• Molar Refractivity: 81.189 cm^3
• Polarizability: 32.295437 Å^3
• Polar Surface Area: 52.23 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: 1.44
• LOG S: -2.5
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 1