2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase ID: 728628
• Molecular Formular: C22H27FN4O
• Molecular Mass: 382.4743832
• Monoisotopic Mass: 382.21688972
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)Cn1nc(cc1C)C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H27FN4O/c1-14-11-15(2)27(24-14)13-20(28)26-12-19(16-3-5-18(23)6-4-16)22-21(26)17-7-9-25(22)10-8-17/h3-6,11,17,19,21-22H,7-10,12-13H2,1-2H3/t19-,21+,22+/m0/s1
• InChIKey: AUPLGEAHQBAPQF-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: (3R*,3aR*,7aR*)-1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-(4-fluorophenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6069098
• LogD (pH = 7.4): 1.1659946
• Log P: 1.9301106
• Molar Refractivity: 117.6675 cm^3
• Polarizability: 40.719524 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: 3.31
• LOG S: -4.82
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3