(1S,5R)-3-(7-fluoro-2-methylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 710139
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)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)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C21H24FN3O2/c1-3-8-25-16-6-4-14(20(25)26)11-24(12-16)21(27)18-9-13(2)23-19-10-15(22)5-7-17(18)19/h5,7,9-10,14,16H,3-4,6,8,11-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: HILRLSOFHWXFTE-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(7-fluoro-2-methylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(7-fluoro-2-methylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 100.4763 cm^3
• Polarizability: 39.36411 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3388247
• LogD (pH = 7.4): 2.3399508
• Log P: 2.339965

供应商提供(Chembridge)

• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 1.95
• LOG S: -3.56