1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase ID: 615581
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: N1(C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1)C(=O)CCc1cc(no1)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)CCc1onc(c1)O
• InChI: InChI=1S/C16H22N2O3/c19-15-7-12(21-17-15)5-6-16(20)18-8-13-10-1-2-11(4-3-10)14(13)9-18/h7,10-11,13-14H,1-6,8-9H2,(H,17,19)/t10-,11+,13-,14+
• InChIKey: CCHBAOLASLKLDO-WVKUQDAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• Synonyms: 5-{3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-3-oxopropyl}-3-isoxazolol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.969507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6616969
• LogD (pH = 7.4): 0.45117512
• Log P: 1.7869704
• Molar Refractivity: 78.5291 cm^3
• Polarizability: 29.917059 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.32
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 3