1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one

• ChemBase ID: 396107
• Molecular Formular: C16H19FN4O
• Molecular Mass: 302.3466632
• Monoisotopic Mass: 302.15428947
• SMILES: N1(C(=O)CCc2nc3c([nH]2)ccc(c3)F)C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C16H19FN4O/c17-10-1-4-13-14(7-10)20-15(19-13)5-6-16(22)21-8-11-2-3-12(9-21)18-11/h1,4,7,11-12,18H,2-3,5-6,8-9H2,(H,19,20)/t11-,12+
• InChIKey: WRIGYJHYJKUZHJ-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• IUPAC Traditional name: 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• Synonyms: 2-{3-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-yl]-3-oxopropyl}-5-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.9044285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4640734
• LogD (pH = 7.4): -1.3809422
• Log P: 0.9799462
• Molar Refractivity: 79.7713 cm^3
• Polarizability: 32.148315 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.0
• LOG S: -2.26
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3