(1R,2S,6R,7S)-4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 639896
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)[C@H]2CC[C@@H]3CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C17H24N2O2/c1-3-15-18-10(2)16(21-15)17(20)19-8-13-11-4-5-12(7-6-11)14(13)9-19/h11-14H,3-9H2,1-2H3/t11-,12+,13-,14+
• InChIKey: FJWJLXWTVOARJQ-KPWCQOOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7595676
• LogD (pH = 7.4): 1.7595683
• Log P: 1.7595683
• Molar Refractivity: 80.3548 cm^3
• Polarizability: 30.764017 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: 1.41
• LOG S: -2.51
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2