(1S,5R)-6-(cyclopropylmethyl)-3-{[3-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 419563
• Molecular Formular: C19H23F3N2O
• Molecular Mass: 352.3939296
• Monoisotopic Mass: 352.17624803
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(C(F)(F)F)ccc1)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O/c20-19(21,22)16-3-1-2-14(8-16)9-23-11-15-6-7-17(12-23)24(18(15)25)10-13-4-5-13/h1-3,8,13,15,17H,4-7,9-12H2/t15-,17+/m0/s1
• InChIKey: LNQGQGHWJBOSMX-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5362836
• LogD (pH = 7.4): 3.078693
• Log P: 3.330738
• Molar Refractivity: 90.0611 cm^3
• Polarizability: 33.989983 Å^3
• Polar Surface Area: 23.55 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: 3.04
• LOG S: -4.37
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5