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

• ChemBase ID: 826768
• Molecular Formular: C22H25FN4O
• Molecular Mass: 380.4585032
• Monoisotopic Mass: 380.20123966
• SMILES: N1(C(=O)c2c(nc(nc2)C)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C22H25FN4O/c1-13-18(11-24-14(2)25-13)22(28)27-12-19(15-3-5-17(23)6-4-15)21-20(27)16-7-9-26(21)10-8-16/h3-6,11,16,19-21H,7-10,12H2,1-2H3/t19-,20+,21+/m0/s1
• InChIKey: HNGILMUOCKWMDM-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.22790837
• LogD (pH = 7.4): 1.5203277
• Log P: 2.0998104
• Molar Refractivity: 106.0747 cm^3
• Polarizability: 40.076897 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.75
• LOG S: -3.47
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2