(1R,5R)-6-propyl-N-[4-(trifluoromethoxy)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 325443
• Molecular Formular: C18H24F3N3O2
• Molecular Mass: 371.3972696
• Monoisotopic Mass: 371.18206168
• SMILES: N1(C(=O)Nc2ccc(OC(F)(F)F)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C18H24F3N3O2/c1-2-9-23-10-13-3-6-15(23)12-24(11-13)17(25)22-14-4-7-16(8-5-14)26-18(19,20)21/h4-5,7-8,13,15H,2-3,6,9-12H2,1H3,(H,22,25)/t13-,15-/m1/s1
• InChIKey: VRHJXQLTPSXBFR-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-propyl-N-[4-(trifluoromethoxy)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-propyl-N-[4-(trifluoromethoxy)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-propyl-N-[4-(trifluoromethoxy)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.737737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.824901
• LogD (pH = 7.4): 2.3918867
• Log P: 4.0524106
• Molar Refractivity: 89.6055 cm^3
• Polarizability: 34.779686 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.55
• LOG S: -4.94
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5