(1R,2R,6S,7S)-4-(5-phenyl-1,2-oxazole-4-carbonyl)-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 851054
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)[C@@H]2C[C@H]3CC2)c(onc1)c1ccccc1
• Canonical SMILES: O=C(c1cnoc1c1ccccc1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C19H20N2O2/c22-19(15-9-20-23-18(15)12-4-2-1-3-5-12)21-10-16-13-6-7-14(8-13)17(16)11-21/h1-5,9,13-14,16-17H,6-8,10-11H2/t13-,14+,16-,17+
• InChIKey: FTIIAGFAASFAME-MDBPOYHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-(5-phenyl-1,2-oxazole-4-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(5-phenyl-1,2-oxazole-4-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(5-phenylisoxazol-4-yl)carbonyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.429908
• LogD (pH = 7.4): 2.4299083
• Log P: 2.4299083
• Molar Refractivity: 87.9635 cm^3
• Polarizability: 34.495693 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.74
• LOG S: -2.94
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2