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

• ChemBase ID: 416145
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: N1(C(=O)c2cc(no2)CC(C)C)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C
• InChI: InChI=1S/C16H22N2O3/c1-9(2)5-10-6-15(21-17-10)16(19)18-7-11-12(8-18)14-4-3-13(11)20-14/h6,9,11-14H,3-5,7-8H2,1-2H3/t11-,12+,13+,14-
• InChIKey: HFSAWEOKUZECGY-LVEBTZEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(3-isobutyl-5-isoxazolyl)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): 1.1518123
• LogD (pH = 7.4): 1.151813
• Log P: 1.151813
• Molar Refractivity: 78.1326 cm^3
• Polarizability: 29.726093 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.09
• LOG S: -2.55
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3