(2R,3R,6R)-3-(4-fluorophenyl)-5-(5-methyl-1,2-oxazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 410212
• Molecular Formular: C20H22FN3O2
• Molecular Mass: 355.4059832
• Monoisotopic Mass: 355.16960518
• SMILES: N1(C(=O)c2noc(c2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C20H22FN3O2/c1-12-10-17(22-26-12)20(25)24-11-16(13-2-4-15(21)5-3-13)19-18(24)14-6-8-23(19)9-7-14/h2-5,10,14,16,18-19H,6-9,11H2,1H3/t16-,18+,19+/m0/s1
• InChIKey: QWRNYHDANDOVTE-QXAKKESOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.07091614
• LogD (pH = 7.4): 1.7899202
• Log P: 2.3008757
• Molar Refractivity: 96.4142 cm^3
• Polarizability: 36.1221 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: 1.34
• LOG S: -2.94
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 2