(2R,3S,6R)-5-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 500782
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)Cc1nc(oc1)C
• Canonical SMILES: Cc1occ(n1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C20H25N3O/c1-14-21-17(13-24-14)11-23-12-18(15-5-3-2-4-6-15)20-19(23)16-7-9-22(20)10-8-16/h2-6,13,16,18-20H,7-12H2,1H3/t18-,19-,20-/m1/s1
• InChIKey: GPNIUQDJQPZTPN-VAMGGRTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4023497
• LogD (pH = 7.4): 0.22652331
• Log P: 1.998049
• Molar Refractivity: 94.2769 cm^3
• Polarizability: 36.870678 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.63
• LOG S: -1.94
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 3