3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

• ChemBase ID: 358180
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CCc1cc(no1)O
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)CCc1onc(c1)O
• InChI: InChI=1S/C21H25N3O3/c25-18-12-16(27-22-18)6-7-19(26)24-13-17(14-4-2-1-3-5-14)21-20(24)15-8-10-23(21)11-9-15/h1-5,12,15,17,20-21H,6-11,13H2,(H,22,25)/t17-,20-,21-/m1/s1
• InChIKey: GUJXEHOQIPOWJI-DUXKGJEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC Traditional name: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• Synonyms: 5-{3-oxo-3-[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]propyl}-3-isoxazolol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 5.968011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3131551
• LogD (pH = 7.4): 0.85600257
• Log P: 0.8524179
• Molar Refractivity: 102.3984 cm^3
• Polarizability: 39.164257 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -3.97