(1S,5R)-6-(cyclopropylmethyl)-3-[5-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 592946
• Molecular Formular: C17H20F3N3O
• Molecular Mass: 339.3554096
• Monoisotopic Mass: 339.15584694
• SMILES: N1(C(=O)[C@@H]2CN(c3ncc(C(F)(F)F)cc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O/c18-17(19,20)13-4-6-15(21-7-13)22-9-12-3-5-14(10-22)23(16(12)24)8-11-1-2-11/h4,6-7,11-12,14H,1-3,5,8-10H2/t12-,14+/m0/s1
• InChIKey: PIGUJMCDJIMEFE-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclopropylmethyl)-3-[5-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclopropylmethyl)-3-[5-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclopropylmethyl)-3-[5-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.68878
• LogD (pH = 7.4): 2.871217
• Log P: 2.8741703
• Molar Refractivity: 84.1036 cm^3
• Polarizability: 30.979351 Å^3
• Polar Surface Area: 36.44 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: 2.98
• LOG S: -4.22
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4