(1S,5R)-3-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 671229
• Molecular Formular: C17H20F3N3O3
• Molecular Mass: 371.3542096
• Monoisotopic Mass: 371.14567618
• SMILES: N1(C(=O)c2c(nc(C(F)(F)F)cc2)O)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O3/c1-2-7-23-11-4-3-10(15(23)25)8-22(9-11)16(26)12-5-6-13(17(18,19)20)21-14(12)24/h5-6,10-11H,2-4,7-9H2,1H3,(H,21,24)/t10-,11+/m0/s1
• InChIKey: UCVINHLJWFNXDL-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-{[2-hydroxy-6-(trifluoromethyl)-3-pyridinyl]carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.642878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8951259
• LogD (pH = 7.4): 2.892718
• Log P: 2.8951569
• Molar Refractivity: 87.4863 cm^3
• Polarizability: 32.341045 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -3.34
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4