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

• ChemBase ID: 709815
• Molecular Formular: C18H21F3N2O2
• Molecular Mass: 354.3667496
• Monoisotopic Mass: 354.15551258
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)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)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N2O2/c1-2-8-23-15-7-6-13(17(23)25)10-22(11-15)16(24)12-4-3-5-14(9-12)18(19,20)21/h3-5,9,13,15H,2,6-8,10-11H2,1H3/t13-,15+/m0/s1
• InChIKey: PJVJLPIYRIAAFQ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7860863
• LogD (pH = 7.4): 2.7860868
• Log P: 2.7860868
• Molar Refractivity: 87.7208 cm^3
• Polarizability: 32.459084 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: 2.27
• LOG S: -3.72
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4