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

• ChemBase ID: 499248
• Molecular Formular: C19H25FN2O2
• Molecular Mass: 332.4124032
• Monoisotopic Mass: 332.19000627
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3cc(c(cc3)F)C)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C19H25FN2O2/c1-3-8-22-16-6-5-15(19(22)24)11-21(12-16)18(23)10-14-4-7-17(20)13(2)9-14/h4,7,9,15-16H,3,5-6,8,10-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: NFHFYGPJJGGHLW-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5445266
• LogD (pH = 7.4): 2.544527
• Log P: 2.544527
• Molar Refractivity: 91.0561 cm^3
• Polarizability: 34.824944 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.73
• LOG S: -3.96
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4