(1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-[5-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 562787
• Molecular Formular: C17H17F3N4OS
• Molecular Mass: 382.4032896
• Monoisotopic Mass: 382.10751684
• SMILES: N1(C(=O)[C@@H]2CN(c3ncc(C(F)(F)F)cc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N4OS/c18-17(19,20)12-2-4-15(21-5-12)23-6-11-1-3-14(8-23)24(16(11)25)7-13-9-26-10-22-13/h2,4-5,9-11,14H,1,3,6-8H2/t11-,14+/m0/s1
• InChIKey: RJPWQSNYPNNTDI-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-[5-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-[5-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(1,3-thiazol-4-ylmethyl)-3-[5-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3727984
• LogD (pH = 7.4): 2.5553758
• Log P: 2.5583308
• Molar Refractivity: 91.4604 cm^3
• Polarizability: 33.654312 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.99
• LOG S: -3.69
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4