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

• ChemBase ID: 525645
• Molecular Formular: C20H22F2N4O
• Molecular Mass: 372.4116864
• Monoisotopic Mass: 372.17616778
• SMILES: N1(C(=O)c2nn(cc2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C20H22F2N4O/c1-24-5-4-17(23-24)20(27)26-11-16(13-8-14(21)10-15(22)9-13)19-18(26)12-2-6-25(19)7-3-12/h4-5,8-10,12,16,18-19H,2-3,6-7,11H2,1H3/t16-,18+,19+/m0/s1
• InChIKey: TWZIVPRVJJHQDJ-QXAKKESOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8641042
• LogD (pH = 7.4): 2.1803687
• Log P: 2.3073308
• Molar Refractivity: 108.9423 cm^3
• Polarizability: 36.641113 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.86
• LOG S: -2.65
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2