(1S,5R)-6-propyl-3-{2-[4-(trifluoromethyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 381386
• Molecular Formular: C19H23F3N2O2
• Molecular Mass: 368.3933296
• Monoisotopic Mass: 368.17116265
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3ccc(C(F)(F)F)cc3)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O2/c1-2-9-24-16-8-5-14(18(24)26)11-23(12-16)17(25)10-13-3-6-15(7-4-13)19(20,21)22/h3-4,6-7,14,16H,2,5,8-12H2,1H3/t14-,16+/m0/s1
• InChIKey: ZLLUMWBMXIZZIL-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7662518
• LogD (pH = 7.4): 2.7662523
• Log P: 2.7662523
• Molar Refractivity: 91.7722 cm^3
• Polarizability: 34.476475 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: 2.79
• LOG S: -4.27
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5