(1R,2R,6S,7S)-4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 413474
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)[C@@H]2O[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]1O[C@H]2CC1
• InChI: InChI=1S/C15H20N2O3/c1-3-13-16-8(2)14(20-13)15(18)17-6-9-10(7-17)12-5-4-11(9)19-12/h9-12H,3-7H2,1-2H3/t9-,10+,11+,12-
• InChIKey: BLIFXPYUMSJSPJ-IWDIQUIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.12063532
• LogD (pH = 7.4): 0.12063601
• Log P: 0.120636016
• Molar Refractivity: 72.6911 cm^3
• Polarizability: 27.821304 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.05
• LOG S: -1.63
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 2