(2R,3R,6R)-5-(5-chloropyridine-3-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 321489
• Molecular Formular: C21H21ClFN3O
• Molecular Mass: 385.8623432
• Monoisotopic Mass: 385.13571821
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1cc(Cl)cnc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cncc(c1)Cl
• InChI: InChI=1S/C21H21ClFN3O/c22-16-9-15(10-24-11-16)21(27)26-12-18(13-1-3-17(23)4-2-13)20-19(26)14-5-7-25(20)8-6-14/h1-4,9-11,14,18-20H,5-8,12H2/t18-,19+,20+/m0/s1
• InChIKey: GIIRRQVXCAUULE-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(5-chloropyridine-3-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(5-chloropyridine-3-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-[(5-chloropyridin-3-yl)carbonyl]-3-(4-fluorophenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.39684215
• LogD (pH = 7.4): 2.1413531
• Log P: 2.7372909
• Molar Refractivity: 102.8424 cm^3
• Polarizability: 39.33685 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -4.48
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2