(2R,3R,6R)-3-(4-fluorophenyl)-5-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 388634
• Molecular Formular: C22H27FN4O
• Molecular Mass: 382.4743832
• Monoisotopic Mass: 382.21688972
• SMILES: N1(C(=O)c2cn(nc2)C(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)c1cnn(c1)C(C)C
• InChI: InChI=1S/C22H27FN4O/c1-14(2)27-12-17(11-24-27)22(28)26-13-19(15-3-5-18(23)6-4-15)21-20(26)16-7-9-25(21)10-8-16/h3-6,11-12,14,16,19-21H,7-10,13H2,1-2H3/t19-,20+,21+/m0/s1
• InChIKey: NEQDGMSPTJMGKP-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1728325
• LogD (pH = 7.4): 1.924436
• Log P: 2.5521617
• Molar Refractivity: 118.2653 cm^3
• Polarizability: 40.58932 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.27
• LOG S: -3.93
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3