(1S,6R)-9-(2-phenyl-1H-imidazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 526788
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c1(nc([nH]c1)c1ccccc1)C(=O)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)c1c[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C17H20N4O/c22-17(21-13-6-7-14(21)10-18-9-8-13)15-11-19-16(20-15)12-4-2-1-3-5-12/h1-5,11,13-14,18H,6-10H2,(H,19,20)/t13-,14+/m1/s1
• InChIKey: XRMONYFQNSKRMX-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(2-phenyl-1H-imidazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-9-(2-phenyl-1H-imidazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-9-[(2-phenyl-1H-imidazol-4-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.208995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3160073
• LogD (pH = 7.4): 0.28252128
• Log P: 1.4058532
• Molar Refractivity: 95.1164 cm^3
• Polarizability: 33.209927 Å^3
• Polar Surface Area: 61.02 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: 1.3
• LOG S: -2.47
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2