(1S,5R)-3-[3-(3-fluorophenyl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 865052
• Molecular Formular: C19H25FN2O2
• Molecular Mass: 332.4124032
• Monoisotopic Mass: 332.19000627
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3cc(F)ccc3)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C19H25FN2O2/c1-2-10-22-17-8-7-15(19(22)24)12-21(13-17)18(23)9-6-14-4-3-5-16(20)11-14/h3-5,11,15,17H,2,6-10,12-13H2,1H3/t15-,17+/m0/s1
• InChIKey: ONSVQYOJILAGHM-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[3-(3-fluorophenyl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[3-(3-fluorophenyl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[3-(3-fluorophenyl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.475674
• LogD (pH = 7.4): 2.4756744
• Log P: 2.4756744
• Molar Refractivity: 90.6159 cm^3
• Polarizability: 34.899776 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.78
• LOG S: -4.0
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5