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

• ChemBase ID: 316211
• Molecular Formular: C22H27FN4O
• Molecular Mass: 382.4743832
• Monoisotopic Mass: 382.21688972
• SMILES: N1(C(=O)c2[nH]nc(c2)CCC)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H27FN4O/c1-2-3-17-12-19(25-24-17)22(28)27-13-18(14-4-6-16(23)7-5-14)21-20(27)15-8-10-26(21)11-9-15/h4-7,12,15,18,20-21H,2-3,8-11,13H2,1H3,(H,24,25)/t18-,20+,21+/m0/s1
• InChIKey: MKYJPUUKFPSBKL-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.769241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4547762
• LogD (pH = 7.4): 2.2075403
• Log P: 2.748804
• Molar Refractivity: 107.5788 cm^3
• Polarizability: 40.591373 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -4.07
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4