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

• ChemBase ID: 580178
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1nocc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1nocc1
• InChI: InChI=1S/C19H21N3O2/c23-19(16-8-11-24-20-16)22-12-15(13-4-2-1-3-5-13)18-17(22)14-6-9-21(18)10-7-14/h1-5,8,11,14-15,17-18H,6-7,9-10,12H2/t15-,17+,18+/m0/s1
• InChIKey: BRJNLPKKIOUICD-CGTJXYLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(1,2-oxazole-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(1,2-oxazole-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-(isoxazol-3-ylcarbonyl)-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4976331
• LogD (pH = 7.4): 1.265228
• Log P: 1.9586123
• Molar Refractivity: 91.0481 cm^3
• Polarizability: 34.664776 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: 0.83
• LOG S: -2.27
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 2