(1S,5R)-3-(3,5-difluoropyridine-2-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 474061
• Molecular Formular: C18H21F2N3O2
• Molecular Mass: 349.3750464
• Monoisotopic Mass: 349.16018337
• SMILES: N1(C(=O)c2ncc(cc2F)F)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ncc(cc1F)F)C
• InChI: InChI=1S/C18H21F2N3O2/c1-11(2)5-6-23-14-4-3-12(17(23)24)9-22(10-14)18(25)16-15(20)7-13(19)8-21-16/h5,7-8,12,14H,3-4,6,9-10H2,1-2H3/t12-,14+/m0/s1
• InChIKey: ROENQYNZDGXNMN-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(3,5-difluoropyridine-2-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(3,5-difluoropyridine-2-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(3,5-difluoropyridin-2-yl)carbonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8437356
• LogD (pH = 7.4): 1.8437358
• Log P: 1.8437358
• Molar Refractivity: 89.4966 cm^3
• Polarizability: 33.331215 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.08
• LOG S: -2.67
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3