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

• ChemBase ID: 581352
• Molecular Formular: C20H21F2N3O2
• Molecular Mass: 373.3964464
• Monoisotopic Mass: 373.16018337
• SMILES: N1(C(=O)c2onc(c2)C)[C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Cc1noc(c1)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H21F2N3O2/c1-11-6-17(27-23-11)20(26)25-10-16(13-7-14(21)9-15(22)8-13)19-18(25)12-2-4-24(19)5-3-12/h6-9,12,16,18-19H,2-5,10H2,1H3/t16-,18-,19-/m1/s1
• InChIKey: WFMCEUBDJDIBKT-BHIYHBOVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.65822744
• LogD (pH = 7.4): 1.8256494
• Log P: 1.9095372
• Molar Refractivity: 96.3219 cm^3
• Polarizability: 35.859886 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.23
• LOG S: -2.97
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 2