(1S,5R)-3-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 516599
• Molecular Formular: C17H19FN4O2
• Molecular Mass: 330.3567632
• Monoisotopic Mass: 330.14920409
• SMILES: c1(c(n2c(n1)c(ccc2)C)F)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1nc2n(c1F)cccc2C
• InChI: InChI=1S/C17H19FN4O2/c1-10-4-3-7-22-14(18)13(19-15(10)22)17(24)21-8-11-5-6-12(9-21)20(2)16(11)23/h3-4,7,11-12H,5-6,8-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: CRAIBZHSCSXSKQ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.74581695
• LogD (pH = 7.4): 0.7459477
• Log P: 0.7459494
• Molar Refractivity: 87.193 cm^3
• Polarizability: 32.13088 Å^3
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.03
• LOG S: -2.94
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 1