(2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1-ethyl-1H-pyrazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 380449
• Molecular Formular: C21H24F2N4O
• Molecular Mass: 386.4382664
• Monoisotopic Mass: 386.19181785
• SMILES: N1(C(=O)c2n(ncc2)CC)[C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: CCn1nccc1C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H24F2N4O/c1-2-27-18(3-6-24-27)21(28)26-12-17(14-9-15(22)11-16(23)10-14)20-19(26)13-4-7-25(20)8-5-13/h3,6,9-11,13,17,19-20H,2,4-5,7-8,12H2,1H3/t17-,19-,20-/m1/s1
• InChIKey: MULJWKOHTKKVOL-MISYRCLQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.68718594
• LogD (pH = 7.4): 2.0522451
• Log P: 2.1982896
• Molar Refractivity: 113.9404 cm^3
• Polarizability: 38.467793 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: 1.39
• LOG S: -3.2
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3